Crystallography Open Database

Information card for entry 8106916

Preview

Coordinates	8106916.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H46 Cu F2 N6 O14 S
Calculated formula	C40 H46 Cu F2 N6 O14 S
Title of publication	Crystal structure of aquabis(1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-4-ium-1-yl)-1,4-dihydroquinoline-3-carboxylato-κ2 O,O′)copper(II) thiophene-2,5-dicarboxylate trihydrate, [Cu(C17H18N3FO3)2(H2O)](C6H2SO4)·3(H2O)
Authors of publication	Fan, Zhuo-Wen; Li, Long; Wang, Liang-Liang; Liu, Ji-Zhi
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	2
Pages of publication	485 - 487
a	15.6688 ± 0.0005 Å
b	14.2411 ± 0.0004 Å
c	22.0126 ± 0.001 Å
α	90°
β	124.327 ± 0.003°
γ	90°
Cell volume	4056.4 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
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	0.0618
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.104
Weighted residual factors for all reflections included in the refinement	0.1175
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
281808 (current)	2023-03-10	cif/ Adding structures of 8106916 via cif-deposit CGI script.	8106916.cif