Crystallography Open Database

Information card for entry 4132236

Preview

Coordinates	4132236.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C61 H95 Cu3 K N6 O4 S
Calculated formula	C61 H95 Cu3 K N6 O4 S
SMILES	[Cu]12N3C(=CC(=[N]2Cc2c(c4C[N]5=C(C=C(N6[Cu]5[S]1[Cu]1N(C(=CC(=[N]1Cc(c4CC)c2CC)C)C)Cc1c(c(C6)c(c(C3)c1CC)CC)CC)C)C)CC)C)C.[K]([O]1CCCC1)([O]1CCCC1)[O]1CCCC1.O1CCCC1
Title of publication	Countercations and Solvent Influence CO<sub>2</sub> Reduction to Oxalate by Chalcogen-Bridged Tricopper Cyclophanates.
Authors of publication	Cook, Brian J.; Di Francesco, Gianna N.; Abboud, Khalil A.; Murray, Leslie J.
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	17
Pages of publication	5696 - 5700
a	23.4096 ± 0.0015 Å
b	13.726 ± 0.0009 Å
c	18.4332 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	5923 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0328
Residual factor for significantly intense reflections	0.0248
Weighted residual factors for significantly intense reflections	0.0506
Weighted residual factors for all reflections included in the refinement	0.0522
Goodness-of-fit parameter for all reflections included in the refinement	0.947
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
242237 (current)	2019-11-26	cif/ Adding structures of 4132236 via cif-deposit CGI script.	4132236.cif