Crystallography Open Database

Information card for entry 1520531

1520530 << 1520531 >> 1520532

Preview

Coordinates	1520531.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H8 Br Mn N2 O5
Calculated formula	C13 H8 Br Mn N2 O5
SMILES	Br[Mn]1([n]2c(cc(O)cc2)c2[n]1ccc(O)c2)(C#[O])(C#[O])C#[O]
Title of publication	FDCDU15 - Carbon Dioxide Utilisation: Improving the efficiency of electrochemical CO2 reduction using immobilized manganese complexes
Authors of publication	Walsh, James J.; Smith, Charlotte L.; Neri, Gaia; Whitehead, George F. S.; Robertson, Craig M.; Cowan, Alexander J.
Journal of publication	Faraday Discuss.
Year of publication	2015
a	15.1341 ± 0.0002 Å
b	13.1528 ± 0.0002 Å
c	7.0537 ± 0.0001 Å
α	90°
β	98.591 ± 0.002°
γ	90°
Cell volume	1388.33 ± 0.03 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.044
Residual factor for significantly intense reflections	0.0359
Weighted residual factors for significantly intense reflections	0.0921
Weighted residual factors for all reflections included in the refinement	0.0962
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation probe	x-ray
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
204128 (current)	2017-12-10	cif/1/ Updating space group information in entries 1514130, 1516771, 1517310, 1520299, 1520531, 1520575, 1520576, 1545209, 1545210, 1547017, 1547018, 1547824, 1547886, 1548185, 1548240.	1520531.cif
139121	2015-06-12	cif/ Adding structures of 1520531 via cif-deposit CGI script.	1520531.cif