Crystallography Open Database

Information card for entry 4343239

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Coordinates	4343239.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	MacLean_NLM_1_045
Formula	C40 H41 Br Mn N3 O P2
Calculated formula	C40 H41 Br Mn N3 O P2
SMILES	[Br-].[Mn]1234([P](CCC[N]2=C(C)c2[n]3c(ccc2)C(=[N]4CCC[P]1(c1ccccc1)c1ccccc1)C)(c1ccccc1)c1ccccc1)C#[O]
Title of publication	Carbon Dioxide Promoted H(+) Reduction Using a Bis(imino)pyridine Manganese Electrocatalyst.
Authors of publication	Mukhopadhyay, Tufan K.; MacLean, Nicholas L.; Gan, Lu; Ashley, Daniel C.; Groy, Thomas L.; Baik, Mu-Hyun; Jones, Anne K.; Trovitch, Ryan J.
Journal of publication	Inorganic chemistry
Year of publication	2015
Journal volume	54
Journal issue	9
Pages of publication	4475 - 4482
a	20.9017 ± 0.0011 Å
b	15.6536 ± 0.0008 Å
c	21.5227 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	7041.9 ± 0.6 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	7
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0474
Residual factor for significantly intense reflections	0.0323
Weighted residual factors for significantly intense reflections	0.0545
Weighted residual factors for all reflections included in the refinement	0.0571
Goodness-of-fit parameter for all reflections included in the refinement	0.859
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
137960 (current)	2015-06-04	cif/ Adding structures of 4343239 via cif-deposit CGI script.	4343239.cif