Crystallography Open Database

Information card for entry 7226887

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Structure parameters

Formula	C40 H40 N2 O5
Calculated formula	C40 H40 N2 O5
SMILES	c1(ccc2c(c1)C(=O)N(C2=O)c1c(cccc1C(C)C)C(C)C)Oc1ccc2c(c1)C(=O)N(C2=O)c1c(cccc1C(C)C)C(C)C
Title of publication	V-shaped oxydiphthalimides: side-chain engineering regulates crystallisation-induced emission enhancement
Authors of publication	Gopan, Gopika; Salini, P. S.; Deb, Somadrita; Hariharan, Mahesh
Journal of publication	CrystEngComm
Year of publication	2017
Journal volume	19
Journal issue	3
Pages of publication	419
a	13.856 ± 0.0007 Å
b	20.5314 ± 0.0011 Å
c	13.6341 ± 0.0007 Å
α	90°
β	116.97 ± 0.002°
γ	90°
Cell volume	3456.8 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.1039
Residual factor for significantly intense reflections	0.0554
Weighted residual factors for significantly intense reflections	0.1462
Weighted residual factors for all reflections included in the refinement	0.1906
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7226887.cif
191562	2017-02-04	cif/ Updating files of 7226883, 7226884, 7226885, 7226886, 7226887 Original log message: Adding full bibliography for 7226883--7226887.cif.	7226887.cif
187532	2016-10-25	cif/ Adding structures of 7226883, 7226884, 7226885, 7226886, 7226887 via cif-deposit CGI script.	7226887.cif