Crystallography Open Database

Information card for entry 7127310

Preview

Coordinates	7127310.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C74 H98 Co2 N4 P6
Calculated formula	C74 H98 Co2 N4 P6
SMILES	[CoH]12([P](c3c([P]1(c1c([P]2(C(C)C)C(C)C)cccc1)CN(c1ccccc1)c1ccccc1)cccc3)(C(C)C)C(C)C)[N]#[N][CoH]12[P](c3c([P]1(C(C)C)C(C)C)cccc3)(c1c([P]2(C(C)C)C(C)C)cccc1)CN(c1ccccc1)c1ccccc1
Title of publication	Hydrogenation and electrocatalytic reduction of carbon dioxide to formate with a single Co catalyst.
Authors of publication	Wang, Fang; Cannon, Austin T.; Bhattacharya, Moumita; Baumgarten, Robert; VanderLinden, Ryan T.; Saouma, Caroline T.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	81
Pages of publication	12142 - 12145
a	11.285 ± 0.002 Å
b	15.184 ± 0.003 Å
c	21.077 ± 0.004 Å
α	89.329 ± 0.006°
β	89.127 ± 0.006°
γ	75.629 ± 0.005°
Cell volume	3498 ± 1.1 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0846
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.0766
Weighted residual factors for all reflections included in the refinement	0.0884
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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
260621 (current)	2021-01-07	cif/ Updating files of 7127304, 7127305, 7127306, 7127307, 7127308, 7127309, 7127310, 7127311, 7127312 Original log message: Adding full bibliography for 7127304--7127312.cif.	7127310.cif
256602	2020-09-22	cif/ Adding structures of 7127304, 7127305, 7127306, 7127307, 7127308, 7127309, 7127310, 7127311, 7127312 via cif-deposit CGI script.	7127310.cif