Crystallography Open Database

Information card for entry 8106904

Preview

Coordinates	8106904.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H42 Cu N10 O12
Calculated formula	C36 H42 Cu N10 O12
Title of publication	Crystal structure of bis(8-ethyl-5-oxo-2-(piperazin-4-ium-1-yl)-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylato-κ2 O,O′)copper(II) benzene-1,4-dicarboxylate dihydrate, C36H42CuN10O12
Authors of publication	Zhu, Ling; Zhou, Tian
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	2
Pages of publication	447 - 449
a	5.2227 ± 0.0001 Å
b	10.9412 ± 0.0001 Å
c	16.7603 ± 0.0002 Å
α	96.292 ± 0.001°
β	95.972 ± 0.001°
γ	100.01 ± 0.001°
Cell volume	930.02 ± 0.02 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0577
Residual factor for significantly intense reflections	0.0494
Weighted residual factors for significantly intense reflections	0.1344
Weighted residual factors for all reflections included in the refinement	0.1543
Goodness-of-fit parameter for all reflections included in the refinement	1.189
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
281777 (current)	2023-03-09	cif/ Adding structures of 8106904 via cif-deposit CGI script.	8106904.cif