Crystallography Open Database

Information card for entry 4003933

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Structure parameters

Formula	C32 H38 N2 O5
Calculated formula	C32 H38 N2 O5
SMILES	Oc1ccc(c2n(c3c(c2C)cc(O)cc3)Cc2ccc(OCC[NH+]3CCCCCC3)cc2)cc1.[O-]C(=O)C
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	13.2342 ± 0.0004 Å
b	18.7535 ± 0.0005 Å
c	12.1948 ± 0.0003 Å
α	90°
β	108.868 ± 0.001°
γ	90°
Cell volume	2863.97 ± 0.14 Å³
Cell temperature	269 K
Ambient diffraction temperature	269 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	0.1003
Residual factor for significantly intense reflections	0.0672
Weighted residual factors for significantly intense reflections	0.1856
Weighted residual factors for all reflections included in the refinement	0.2166
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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.	4003933.cif
265193	2021-05-14	cif/ Adding structures of 4003929, 4003930, 4003931, 4003932, 4003933, 4003934 via cif-deposit CGI script.	4003933.cif