Crystallography Open Database

Information card for entry 1520532

1520531 << 1520532 >> 1520533

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Coordinates	1520532.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H26 Br Mn N2 O10
Calculated formula	C23 H26 Br Mn N2 O10
SMILES	Br[Mn]1([n]2c(c3[n]1ccc(C(=O)O)c3)cc(C(=O)O)cc2)(C#[O])(C#[O])C#[O].O1CCCC1.O1CCCC1.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	6.52291 ± 0.00018 Å
b	13.1864 ± 0.0004 Å
c	16.0537 ± 0.0004 Å
α	102.912 ± 0.003°
β	95.846 ± 0.002°
γ	98.607 ± 0.002°
Cell volume	1317.59 ± 0.07 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0549
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.081
Weighted residual factors for all reflections included in the refinement	0.0863
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
139122 (current)	2015-06-12	cif/ Adding structures of 1520532 via cif-deposit CGI script.	1520532.cif