Crystallography Open Database

Information card for entry 2108212

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Structure parameters

Formula	C40 H36 N6 O8
Calculated formula	C40 H36 N6 O8
SMILES	c1nc2cc(c(cc2c(n1)Nc1cc(ccc1)C#C)OC)OC.C(=O)(O)CCC(=O)O.c1nc2cc(c(cc2c(n1)Nc1cc(ccc1)C#C)OC)OC
Title of publication	Using structural mimics for accessing and exploring structural landscapes of poorly soluble molecular solids
Authors of publication	Perera, Manomi D.; Sinha, Abhijeet S.; Aakeröy, Christer B.
Journal of publication	Acta Crystallographica Section B
Year of publication	2018
Journal volume	74
Journal issue	1
Pages of publication	42 - 48
a	10.145 ± 0.004 Å
b	18.472 ± 0.007 Å
c	9.421 ± 0.003 Å
α	90°
β	91.423 ± 0.019°
γ	90°
Cell volume	1764.9 ± 1.1 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 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	0.0882
Residual factor for significantly intense reflections	0.0474
Weighted residual factors for significantly intense reflections	0.1088
Weighted residual factors for all reflections included in the refinement	0.1311
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
301802 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure.	2108212.cif
219800	2019-10-28	cif/2 Fixing Z values and formulae	2108212.cif
206006	2018-02-01	cif/ hkl/ Adding structures of 2108210, 2108211, 2108212, 2108213, 2108214 via cif-deposit CGI script.	2108212.cif