Crystallography Open Database

Information card for entry 4505362

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Structure parameters

Formula	C36 H27 N O3
Calculated formula	C36 H27 N O3
SMILES	Oc1c(cc(cc1c1ccc(cc1)c1ccccc1)C(=O)O)c1ccc(cc1)c1ccccc1.n1ccccc1
Title of publication	Characterization of Pseudopolymorphs of a Hydroxybenzoic Acid Derivative
Authors of publication	Jayaraman, Akhila; Balasubramaniam, Venkataramanan; Valiyaveettil, Suresh
Journal of publication	Crystal Growth & Design
Year of publication	2004
Journal volume	4
Journal issue	6
Pages of publication	1403
a	6.4563 ± 0.0003 Å
b	14.5436 ± 0.0007 Å
c	16.4454 ± 0.0008 Å
α	66.106 ± 0.001°
β	85.282 ± 0.001°
γ	77.955 ± 0.001°
Cell volume	1380.76 ± 0.11 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 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	0.0769
Residual factor for significantly intense reflections	0.0592
Weighted residual factors for significantly intense reflections	0.165
Weighted residual factors for all reflections included in the refinement	0.1782
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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.	4505362.cif
179588	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 4/50/53.	4505362.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4505362.cif
51402	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 4505362 via cif-deposit CGI script.	4505362.cif