Crystallography Open Database

Information card for entry 7131776

Preview

Coordinates	7131776.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H49 Cl2 Cu N2 O2 Se
Calculated formula	C41 H49 Cl2 Cu N2 O2 Se
SMILES	[Se]12[Cu]3([n]4c5c6[n]3cccc6ccc5ccc4)(Oc3c1cc(cc3C(C)(C)C)C(C)(C)C)Oc1c2cc(cc1C(C)(C)C)C(C)(C)C.ClCCl
Title of publication	Group 13 ion coordination to pyridyl models NAD+ reduction potentials
Authors of publication	Parsons, Leo W.; Fettinger, James C.; Berben, Louise
Journal of publication	Chemical Communications
Year of publication	2023
a	8.9044 ± 0.0008 Å
b	14.0343 ± 0.0014 Å
c	16.431 ± 0.002 Å
α	103.624 ± 0.009°
β	104.879 ± 0.008°
γ	90.268 ± 0.008°
Cell volume	1924 ± 0.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1038
Residual factor for significantly intense reflections	0.0483
Weighted residual factors for significantly intense reflections	0.0768
Weighted residual factors for all reflections included in the refinement	0.0902
Goodness-of-fit parameter for all reflections included in the refinement	0.839
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
298328 (current)	2025-03-07	cif/7: Fixing Z values and formulae	7131776.cif
284553	2023-06-29	cif/ Adding structures of 7131776, 7131777, 7131778 via cif-deposit CGI script.	7131776.cif