Crystallography Open Database

Information card for entry 7226990

Preview

Coordinates	7226990.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H20 N2 O6 S2
Calculated formula	C22 H20 N2 O6 S2
SMILES	s1cccc1C1N(C(=O)C2C=1C(=O)N(C=2c1sccc1)CC(=O)OCC)CC(=O)OCC
Title of publication	Solid state supramolecular structure of diketopyrrolopyrrole chromophores: correlating stacking geometry with visible light absorption
Authors of publication	Pop, Flavia; Lewis, William; Amabilino, David B.
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	46
Pages of publication	8933
a	15.3622 ± 0.0008 Å
b	5.6904 ± 0.0003 Å
c	24.0819 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	2105.17 ± 0.18 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0797
Residual factor for significantly intense reflections	0.0783
Weighted residual factors for significantly intense reflections	0.2017
Weighted residual factors for all reflections included in the refinement	0.2026
Goodness-of-fit parameter for all reflections included in the refinement	1.115
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
190070 (current)	2017-01-09	cif/ Updating files of 7226989, 7226990, 7226991, 7226992, 7226993, 7226994, 7226995, 7226996, 7226997 Original log message: Adding full bibliography for 7226989--7226997.cif.	7226990.cif
187801	2016-11-04	cif/ Adding structures of 7226989, 7226990, 7226991, 7226992, 7226993, 7226994, 7226995, 7226996, 7226997 via cif-deposit CGI script.	7226990.cif