Crystallography Open Database

Information card for entry 7121118

Preview

Coordinates	7121118.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	IPr*CuOH
Formula	C73 H65 Cu N2 O2
Calculated formula	C73 H65 Cu N2 O2
SMILES	[Cu](O)=C1N(C=CN1c1c(cc(cc1C(c1ccccc1)c1ccccc1)C)C(c1ccccc1)c1ccccc1)c1c(cc(cc1C(c1ccccc1)c1ccccc1)C)C(c1ccccc1)c1ccccc1.O1CCCC1
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	12.716 ± 0.0014 Å
b	18.419 ± 0.002 Å
c	24.254 ± 0.002 Å
α	90°
β	92.238 ± 0.003°
γ	90°
Cell volume	5676.3 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0893
Residual factor for significantly intense reflections	0.0704
Weighted residual factors for significantly intense reflections	0.1726
Weighted residual factors for all reflections included in the refinement	0.1871
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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.	7121118.cif
205007	2018-01-10	cif/ Adding structures of 7121118, 7121119, 7121120 via cif-deposit CGI script.	7121118.cif