Crystallography Open Database

Information card for entry 7232925

Preview

Coordinates	7232925.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H37 N7 O13
Calculated formula	C49 H37 N7 O13
Title of publication	Unravelling substitution effects on charge transfer characteristics in cocrystals of pyrene based donors and 3,5-dinitrobenzoic acid
Authors of publication	Mandal, Arkalekha; Rissanen, Kari; Mal, Prasenjit
Journal of publication	CrystEngComm
Year of publication	2019
Journal volume	21
Journal issue	29
Pages of publication	4401
a	10.1503 ± 0.0003 Å
b	11.2758 ± 0.0003 Å
c	35.8393 ± 0.0011 Å
α	90°
β	93.409 ± 0.003°
γ	90°
Cell volume	4094.6 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0888
Residual factor for significantly intense reflections	0.0567
Weighted residual factors for significantly intense reflections	0.1308
Weighted residual factors for all reflections included in the refinement	0.1532
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
223469 (current)	2019-11-07	cif/ Updating files of 7232924, 7232925, 7232926 Original log message: Adding full bibliography for 7232924--7232926.cif.	7232925.cif
216434	2019-06-21	cif/ Adding structures of 7232924, 7232925, 7232926 via cif-deposit CGI script.	7232925.cif