Crystallography Open Database

Information card for entry 2237585

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Structure parameters

Chemical name	<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-Tetramethyl-<i>N</i>''-[3-(trimethylazaniumyl)propyl]guanidinium bis(tetraphenylborate) acetone disolvate
Formula	C65 H80 B2 N4 O2
Calculated formula	C65 H80 B2 N4 O2
SMILES	N(C(=[N+](C)C)NCCC[N+](C)(C)C)(C)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.O=C(C)C.O=C(C)C
Title of publication	<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-Tetramethyl-<i>N</i>''-[3-(trimethylazaniumyl)propyl]guanidinium bis(tetraphenylborate) acetone disolvate
Authors of publication	Tiritiris, Ioannis
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	3
Pages of publication	o337 - o338
a	19.863 ± 0.0005 Å
b	18.3212 ± 0.0004 Å
c	16.5349 ± 0.0003 Å
α	90°
β	110.763 ± 0.001°
γ	90°
Cell volume	5626.5 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0753
Residual factor for significantly intense reflections	0.0454
Weighted residual factors for significantly intense reflections	0.0991
Weighted residual factors for all reflections included in the refinement	0.1133
Goodness-of-fit parameter for all reflections included in the refinement	1.015
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
201979 (current)	2017-10-13	cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	2237585.cif 2237585.hkl
181297	2016-04-03	hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/75.	2237585.cif 2237585.hkl
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2237585.cif 2237585.hkl
88055	2013-08-28	cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently.	2237585.cif 2237585.hkl
88054	2013-08-28	cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data.	2237585.cif 2237585.hkl
78892	2013-04-02	cif/ Adding structures of 2237585 via cif-deposit CGI script.	2237585.cif