Crystallography Open Database

Information card for entry 4003940

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Structure parameters

Formula	C32 H38 N2 O5
Calculated formula	C32 H38 N2 O5
SMILES	O=C([O-])C.Oc1ccc(c2n(c3c(cc(O)cc3)c2C)Cc2ccc(OCC[NH+]3CCCCCC3)cc2)cc1
Title of publication	Structure–Thermomechanical Property Correlation in Polymorphic Molecular Crystals Probed by the Nanoindentation Technique
Authors of publication	Su, Yuan; Bhunia, Surojit; Xu, Shuyuan; Chen, An; Reddy, C. Malla; Cai, Ting
Journal of publication	Chemistry of Materials
Year of publication	2021
a	10.3834 ± 0.0016 Å
b	10.3834 ± 0.0016 Å
c	44.399 ± 0.006 Å
α	90°
β	90°
γ	120°
Cell volume	4145.6 ± 1.1 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 K
Number of distinct elements	4
Space group number	170
Hermann-Mauguin space group symbol	P 65
Hall space group symbol	P 65
Residual factor for all reflections	0.0963
Residual factor for significantly intense reflections	0.0494
Weighted residual factors for significantly intense reflections	0.1008
Weighted residual factors for all reflections included in the refinement	0.1286
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
301811 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/00/ Each referenced PubChem compound corresponds to the full crystal structure.	4003940.cif
265194	2021-05-14	cif/ Adding structures of 4003935, 4003936, 4003937, 4003938, 4003939, 4003940 via cif-deposit CGI script.	4003940.cif