Crystallography Open Database

Information card for entry 1572127

Preview

Coordinates	1572127.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H54 Cu6 N12 S6
Calculated formula	C42 H54 Cu6 N12 S6
SMILES	c12[n](cc(cn1)CCC)[Cu]13456[S]7c8[n](cc(cn8)CCC)[Cu]89%10%113[S]3c%12[n](cc(cn%12)CCC)[Cu]%12%13179[S]1c7[n](cc(cn7)CCC)[Cu]79%113%12[S]3c%11[n](cc(cn%11)CCC)[Cu]%116%1319[S]4c1[n](cc(cn1)CCC)[Cu]5%1073%11[S]28
Title of publication	Electrocatalytic nitrogen reduction to ammonia by atomically precise Cu<sub>6</sub> nanoclusters supported on graphene oxide.
Authors of publication	Shehzad, Aamir; Cui, Chaonan; Cheng, Ran; Luo, Zhixun
Journal of publication	Nanoscale
Year of publication	2024
Journal volume	16
Journal issue	30
Pages of publication	14441 - 14447
a	11.8867 ± 0.00014 Å
b	13.06844 ± 0.00017 Å
c	16.4807 ± 0.0002 Å
α	90°
β	99.3973 ± 0.0011°
γ	90°
Cell volume	2525.77 ± 0.05 Å³
Cell temperature	170 ± 0.4 K
Ambient diffraction temperature	170 ± 0.4 K
Number of distinct elements	5
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	0.0364
Residual factor for significantly intense reflections	0.0322
Weighted residual factors for significantly intense reflections	0.0852
Weighted residual factors for all reflections included in the refinement	0.0885
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
294595 (current)	2024-09-06	cif/ Updating files of 1572127 Original log message: Adding full bibliography for 1572127.cif.	1572127.cif
293399	2024-07-13	cif/ Adding structures of 1572127 via cif-deposit CGI script.	1572127.cif