Crystallography Open Database

Information card for entry 4506243

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Structure parameters

Formula	C33 H23 N3 O5
Calculated formula	C33 H23 N3 O5
SMILES	n1c2c(ccc1)cccc2.c1(c(cc(C(=O)O)cc1)O)N1C(=O)c2c(C1=O)cccc2.n1c2c(ccc1)cccc2
Title of publication	Solid State Assemblies of Cyclic Imides Tethered Hydroxy Benzoic Acids with Pyridine and Quinoline: Toward the Formation of Channels and Cavities
Authors of publication	Singh, Devendra; Baruah, Jubaraj B.
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	6
Pages of publication	3169
a	12.8111 ± 0.0005 Å
b	28.4327 ± 0.0011 Å
c	7.3022 ± 0.0003 Å
α	90°
β	95.295 ± 0.002°
γ	90°
Cell volume	2648.51 ± 0.18 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
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	0.0591
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for significantly intense reflections	0.09
Weighted residual factors for all reflections included in the refinement	0.0988
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4506243.cif
179598	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/62.	4506243.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506243.cif
62204	2012-07-07	cif/ Adding structures of 4506243 via cif-deposit CGI script.	4506243.cif