Crystallography Open Database

Information card for entry 1551913

1551912 << 1551913 >> 1551914

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Coordinates	1551913.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	MsTpCuNOSCPh3
Formula	C67 H65 B Cu F2 N7 O S
Calculated formula	C67 H65 B Cu F2 N7 O S
SMILES	[Cu]12([n]3c(c4c(cc(cc4C)C)C)ccn3[BH](n3[n]1c(cc3)c1c(C)cc(cc1C)C)n1[n]2c(cc1)c1c(C)cc(cc1C)C)[N](SC(c1ccccc1)(c1ccccc1)c1ccccc1)=O.Fc1ccccc1.c1ccccc1F
Title of publication	A motif for reversible nitric oxide interactions in metalloenzymes
Authors of publication	Shiyu Zhang; Marie M. Melzer; S. Nermin Sen; Nihan Celebi-Olcum; Timothy H. Warren
Journal of publication	Nature Chemistry
Year of publication	2016
Journal volume	8
Pages of publication	663 - 669
a	40.0234 ± 0.0005 Å
b	13.3815 ± 0.0002 Å
c	26.2403 ± 0.0003 Å
α	90°
β	125.333 ± 0.001°
γ	90°
Cell volume	11465 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
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	0.1247
Residual factor for significantly intense reflections	0.0623
Weighted residual factors for significantly intense reflections	0.1548
Weighted residual factors for all reflections included in the refinement	0.1954
Goodness-of-fit parameter for all reflections included in the refinement	1.15
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
216578 (current)	2019-06-26	cif/ Adding structures of 1551913 via cif-deposit CGI script.	1551913.cif