Crystallography Open Database

Information card for entry 7226993

Preview

Structure parameters

Formula	C25 H27 Br N2 O4 S2
Calculated formula	C25 H27 Br N2 O4 S2
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	10.1252 ± 0.0004 Å
b	14.6758 ± 0.0004 Å
c	34.2996 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	5096.8 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0967
Residual factor for significantly intense reflections	0.0755
Weighted residual factors for significantly intense reflections	0.2206
Weighted residual factors for all reflections included in the refinement	0.2391
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.6889 Å
Has coordinates	Yes
Has disorder	Yes
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.	7226993.cif
190070	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.	7226993.cif
187801	2016-11-04	cif/ Adding structures of 7226989, 7226990, 7226991, 7226992, 7226993, 7226994, 7226995, 7226996, 7226997 via cif-deposit CGI script.	7226993.cif