Crystallography Open Database

Information card for entry 4123387

Preview

Coordinates	4123387.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H47 Mo N O5 P2 Si
Calculated formula	C37 H47 Mo N O5 P2 Si
SMILES	[Mo]123([P](C(C)C)(C(C)C)c4c(C5=C6O[Si](OC6=C([CH]3=[CH]25)c2ccccc2[P]1(C(C)C)C(C)C)(C)C)cccc4)(C#[O])(C#[O])C#[O].C(#N)C
Title of publication	Combination of Redox-Active Ligand and Lewis Acid for Dioxygen Reduction with π-Bound Molybdenum-Quinonoid Complexes.
Authors of publication	Henthorn, Justin T.; Lin, Sibo; Agapie, Theodor
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	4
Pages of publication	1458 - 1464
a	11.402 ± 0.0004 Å
b	17.1733 ± 0.0007 Å
c	19.0484 ± 0.0007 Å
α	90°
β	102.399 ± 0.001°
γ	90°
Cell volume	3642.9 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	7
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	0.0924
Residual factor for significantly intense reflections	0.0486
Weighted residual factors for significantly intense reflections	0.126
Weighted residual factors for all reflections included in the refinement	0.1523
Goodness-of-fit parameter for all reflections included in the refinement	0.99
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
179035 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/33.	4123387.cif
132877	2015-03-04	cif/ Updating files of 4123386, 4123387, 4123388, 4123389 Original log message: Adding full bibliography for 4123386--4123389.cif.	4123387.cif
130600	2015-02-04	cif/ Adding structures of 4123386, 4123387, 4123388, 4123389 via cif-deposit CGI script.	4123387.cif