Crystallography Open Database

Information card for entry 8106907

Preview

Coordinates	8106907.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H76 Gd2 N18 O32
Calculated formula	C60 H76 Gd2 N18 O32
Title of publication	The crystal structure of hexaqua(μ2-3-(3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl)propanoato-1κ2 O,O′;2κO′)(3-(3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl)propanoato-κO)(3-(3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl)propanoato-κ2 O,O′)digadolinium(III) octahydrate, C60H76Gd2N18O32
Authors of publication	Chen, Qifan; Huang, Fang; Quan, Wenjing; Lu, Yanhua; Zhang, Fang; Liu, Fei
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	2
Pages of publication	457 - 460
a	10.56 ± 0.005 Å
b	31.243 ± 0.005 Å
c	12.383 ± 0.004 Å
α	90°
β	116.51 ± 0.03°
γ	90°
Cell volume	3656 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0586
Residual factor for significantly intense reflections	0.047
Weighted residual factors for significantly intense reflections	0.0947
Weighted residual factors for all reflections included in the refinement	0.1013
Goodness-of-fit parameter for all reflections included in the refinement	1.098
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
281799 (current)	2023-03-10	cif/ Adding structures of 8106907 via cif-deposit CGI script.	8106907.cif