Crystallography Open Database

Information card for entry 7121119

Preview

Coordinates	7121119.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C158.5 H154 Cu2 N4 S3
Calculated formula	C139 H112 Cu2 N4 S3
SMILES	C1(N(C=CN1c1c(cc(cc1C(c1ccccc1)c1ccccc1)C)C(c1ccccc1)c1ccccc1)c1c(cc(cc1C(c1ccccc1)c1ccccc1)C)C(c1ccccc1)c1ccccc1)[Cu]SC(=S)S[Cu]=C1N(C=CN1c1c(cc(cc1C(c1ccccc1)c1ccccc1)C)C(c1ccccc1)c1ccccc1)c1c(cc(cc1C(c1ccccc1)c1ccccc1)C)C(c1ccccc1)c1ccccc1
Title of publication	Oxidation of a [Cu<sub>2</sub>S] complex by N<sub>2</sub>O and CO<sub>2</sub>: insights into a role of tetranuclearity in the Cu<sub>Z</sub> site of nitrous oxide reductase.
Authors of publication	Bagherzadeh, Sharareh; Mankad, Neal P.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2018
Journal volume	54
Journal issue	9
Pages of publication	1097 - 1100
a	26.864 ± 0.01 Å
b	28.131 ± 0.011 Å
c	18.999 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	14358 ± 9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.1925
Residual factor for significantly intense reflections	0.1064
Weighted residual factors for significantly intense reflections	0.2545
Weighted residual factors for all reflections included in the refinement	0.2875
Goodness-of-fit parameter for all reflections included in the refinement	1.137
Diffraction radiation wavelength	0.71073 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
228401 (current)	2019-11-17	cif/ Updating files of 7121118, 7121119, 7121120 Original log message: Adding full bibliography for 7121118--7121120.cif.	7121119.cif
205007	2018-01-10	cif/ Adding structures of 7121118, 7121119, 7121120 via cif-deposit CGI script.	7121119.cif