Crystallography Open Database

Information card for entry 7121120

Preview

Coordinates	7121120.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Cu2SO4
Formula	C163 H164 Cu2 N4 O8 S
Calculated formula	C138 H112 Cu2 N4 O4 S
SMILES	[Cu](OS(=O)(=O)O[Cu]=C1N(C=CN1c1c(cc(cc1C(c1ccccc1)c1ccccc1)C)C(c1ccccc1)c1ccccc1)c1c(cc(cc1C(c1ccccc1)c1ccccc1)C)C(c1ccccc1)c1ccccc1)=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	22.1927 ± 0.0019 Å
b	22.3352 ± 0.0019 Å
c	26.585 ± 0.002 Å
α	103.713 ± 0.002°
β	107.062 ± 0.0019°
γ	90.105 ± 0.002°
Cell volume	12202.4 ± 1.7 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	0.3072
Residual factor for significantly intense reflections	0.1974
Weighted residual factors for significantly intense reflections	0.401
Weighted residual factors for all reflections included in the refinement	0.4568
Goodness-of-fit parameter for all reflections included in the refinement	1.153
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.	7121120.cif
205007	2018-01-10	cif/ Adding structures of 7121118, 7121119, 7121120 via cif-deposit CGI script.	7121120.cif