Crystallography Open Database

Information card for entry 2015489

2015488 << 2015489 >> 2015490

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Coordinates	2015489.cif
Original IUCr paper	HTML
External links	ChemSpider

Structure parameters

Chemical name	brucinium 3,5-dinitrobenzoate methanol solvate
Formula	C31 H34 N4 O11
Calculated formula	C31 H34 N4 O11
SMILES	O1[C@H]2CC(=O)N3c4cc(OC)c(OC)cc4[C@]45[C@@H]3[C@H]2[C@@H]2C(=CC1)C[NH+](CC4)[C@H]5C2.[O-]C(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1.OC
Title of publication	Brucinium 3,5-dinitrobenzoate methanol solvate, methanol disolvate and trihydrate
Authors of publication	Agata Białońska; Zbigniew Ciunik
Journal of publication	Acta Crystallographica Section C
Year of publication	2006
Journal volume	62
Journal issue	8
Pages of publication	o450 - o453
a	11.8539 ± 0.0018 Å
b	12.2726 ± 0.0018 Å
c	19.498 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2836.5 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0704
Residual factor for significantly intense reflections	0.0528
Weighted residual factors for significantly intense reflections	0.0884
Weighted residual factors for all reflections included in the refinement	0.0941
Goodness-of-fit parameter for all reflections included in the refinement	1.078
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201957 (current)	2017-10-13	cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	2015489.cif
176760	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2015489.cif
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2015489.cif
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2015489.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2015489.cif
26029	2011-09-17	cif/2/ Reverting changes of revision 25271: ( cd cif/2/; svn merge -r25271:25270 . ) The problem was that the reprocessed files from IUCr, although were more complete, "resurrected" data errors that were corrected in the previous recisions. The additional data that have been extracted during the reprocessing will have to be merged without overwriting the existing values in COD files, except some explicit and controlled cases (such as publication titles and chemical names).	2015489.cif
25271	2011-09-10	cif/2/ Adding reporocessed IUCr CIFs for the years 1980-2010. The CIFs now contain more complete bibliography, substance names, correctly unfolded text fields (using the CIF line unfolding protocol), explicitely set cell angles, and _cod_data_source_block fields.	2015489.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	2015489.cif
321	2008-03-30	Changing the COD CIF files header (comments) in all files that were recently deposited from the IUCr autodownloaded sources to the text agreed with IUCr.	2015489.cif
179	2008-02-29	Adding CIF files from today's Acta-Cryst-C-2006-04_12/ deposition.	2015489.cif