Crystallography Open Database

Information card for entry 4506246

Preview

Coordinates	4506246.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C82 H56 N8 O10
Calculated formula	C82 H56 N8 O10
SMILES	C(=O)(c1cc(ccc1N1C(=O)c2ccc3c4c2c(C1=O)ccc4C(=O)N(c1c(C(=O)O)cc(cc1)O)C3=O)O)O.n1cccc2c1cccc2.n1cccc2c1cccc2.c1ccc2ncccc2c1.n1cccc2ccccc12.n1cccc2ccccc12.n1cccc2ccccc12
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	9.5272 ± 0.0006 Å
b	13.238 ± 0.0009 Å
c	13.3281 ± 0.0009 Å
α	95.328 ± 0.003°
β	97.809 ± 0.004°
γ	93.357 ± 0.003°
Cell volume	1653.85 ± 0.19 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0584
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.1108
Weighted residual factors for all reflections included in the refinement	0.124
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
179598 (current)	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.	4506246.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506246.cif
62207	2012-07-07	cif/ Adding structures of 4506246 via cif-deposit CGI script.	4506246.cif