Crystallography Open Database

Information card for entry 4128115

Preview

Coordinates	4128115.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H72 Co2 N9 Na2 O21
Calculated formula	C52 H72 Co2 N9 Na2 O21
SMILES	C1C[O]2CC[O]3CC[O]4c5cccc6c5[O]([Na]57234[OH2])[Co]2348[N](CC[N]2(C6)CC(N)=[O]4)(CC(N)=[O]8)Cc2cccc([O]17)c2[O]53.N(=O)(=O)[O-].C1C[O]2CC[O]3CC[O]4c5cccc6c5[O]([Na]57234[OH2])[Co]2348[N](CC[N]2(C6)CC(N)=[O]4)(CC(N)=[O]8)Cc2cccc([O]17)c2[O]53
Title of publication	Selective Binding and Quantitation of Calcium with a Cobalt-Based Magnetic Resonance Probe.
Authors of publication	Du, Kang; Thorarinsdottir, Agnes E.; Harris, T. David
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	17
Pages of publication	7163 - 7172
a	34.793 ± 0.003 Å
b	34.793 ± 0.003 Å
c	34.793 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	42119 ± 6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	206
Hermann-Mauguin space group symbol	I a -3
Hall space group symbol	-I 2b 2c 3
Residual factor for all reflections	0.1662
Residual factor for significantly intense reflections	0.1523
Weighted residual factors for significantly intense reflections	0.4727
Weighted residual factors for all reflections included in the refinement	0.4885
Goodness-of-fit parameter for all reflections included in the refinement	2.32
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
221245 (current)	2019-11-03	cif/ Adding structures of 4128115 via cif-deposit CGI script.	4128115.cif