Crystallography Open Database

Information card for entry 7037398

Preview

Coordinates	7037398.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H31 Co N O P2 S2
Calculated formula	C34 H31 Co N O P2 S2
SMILES	C(#[O])[Co]12([P](c3ccccc3)(c3ccccc3)N(C(C)C)[P]1(c1ccccc1)c1ccccc1)Sc1ccccc1S2
Title of publication	Highly functionalizable penta-coordinate iron hydrogen production catalysts with low overpotentials.
Authors of publication	Eady, Shawn C.; Breault, Tanya; Thompson, Levi; Lehnert, Nicolai
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	3
Pages of publication	1138 - 1151
a	9.8105 ± 0.0016 Å
b	18.093 ± 0.003 Å
c	18.118 ± 0.003 Å
α	90°
β	90.131 ± 0.006°
γ	90°
Cell volume	3216 ± 0.9 Å³
Cell temperature	85 ± 2 K
Ambient diffraction temperature	85 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0514
Residual factor for significantly intense reflections	0.0467
Weighted residual factors for significantly intense reflections	0.1293
Weighted residual factors for all reflections included in the refinement	0.1318
Goodness-of-fit parameter for all reflections included in the refinement	1.14
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176047 (current)	2016-02-05	cif/ Updating files of 7037396, 7037397, 7037398 Original log message: Adding full bibliography for 7037396--7037398.cif.	7037398.cif
170496	2015-11-24	cif/ Adding structures of 7037396, 7037397, 7037398 via cif-deposit CGI script.	7037398.cif