Crystallography Open Database

Information card for entry 7226994

Preview

Coordinates	7226994.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H16 N2 O4 S2
Calculated formula	C19 H16 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	15.8547 ± 0.0005 Å
b	6.138 ± 0.0002 Å
c	37.0248 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	3603.1 ± 0.2 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	0.1357
Residual factor for significantly intense reflections	0.1318
Weighted residual factors for significantly intense reflections	0.3771
Weighted residual factors for all reflections included in the refinement	0.3826
Goodness-of-fit parameter for all reflections included in the refinement	1.754
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	7226994.cif
187801	2016-11-04	cif/ Adding structures of 7226989, 7226990, 7226991, 7226992, 7226993, 7226994, 7226995, 7226996, 7226997 via cif-deposit CGI script.	7226994.cif