Crystallography Open Database

Information card for entry 1551912

1551911 << 1551912 >> 1551913

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Coordinates	1551912.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[MsTpCu-SCPh3]
Formula	C60 H67 B Cu N6 S
Calculated formula	C60 H67 B Cu N6 S
SMILES	[Cu]12(SC(c3ccccc3)(c3ccccc3)c3ccccc3)[n]3n(ccc3c3c(C)cc(cc3C)C)[BH](n3[n]1c(c1c(cc(C)cc1C)C)cc3)n1[n]2c(c2c(cc(cc2C)C)C)cc1.C(CCC)C
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	12.1386 ± 0.0011 Å
b	12.3014 ± 0.0011 Å
c	19.1744 ± 0.0017 Å
α	76.241 ± 0.001°
β	77.026 ± 0.001°
γ	69.951 ± 0.001°
Cell volume	2580.2 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1012
Residual factor for significantly intense reflections	0.0644
Weighted residual factors for significantly intense reflections	0.1496
Weighted residual factors for all reflections included in the refinement	0.1647
Goodness-of-fit parameter for all reflections included in the refinement	1.107
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
216577 (current)	2019-06-26	cif/ Adding structures of 1551912 via cif-deposit CGI script.	1551912.cif