Crystallography Open Database

Information card for entry 1572466

Preview

Coordinates	1572466.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C114 H122 Cu4 F12 N4 O7 P10 S
Calculated formula	C114 H122 Cu4 F12 N4 O7 P10 S
SMILES	[Cu]123[Cu]45([Cu]6([P](N[P]4(c4ccccc4)c4ccccc4)(c4ccccc4)c4ccccc4)[P](N[P]([Cu]([P](N[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)S356)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[P](N[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O=C(C)C.O=C(C)C.O.O=C(C)C.O=C(C)C.O=C(C)C.O=C(C)C
Title of publication	Cu site differentiation in tetracopper(i) sulfide clusters enables biomimetic N<sub>2</sub>O reduction.
Authors of publication	Alayoglu, Pinar; Rathnayaka, Suresh C.; Chang, Tieyan; Wang, SuYin Grass; Chen, Yu-Sheng; Mankad, Neal P.
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	34
Pages of publication	13668 - 13675
a	14.6516 ± 0.0007 Å
b	27.2272 ± 0.0013 Å
c	29.4109 ± 0.0014 Å
α	90°
β	99.944 ± 0.001°
γ	90°
Cell volume	11556.4 ± 1 Å³
Cell temperature	77.15 K
Ambient diffraction temperature	77.15 K
Number of distinct elements	8
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0845
Residual factor for significantly intense reflections	0.0568
Weighted residual factors for significantly intense reflections	0.1257
Weighted residual factors for all reflections included in the refinement	0.14
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	0.40633 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
294364 (current)	2024-09-04	cif/ Adding structures of 1572466, 1572467, 1572468 via cif-deposit CGI script.	1572466.cif