Crystallography Open Database

Information card for entry 1570378

Preview

Coordinates	1570378.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H40 Cu4 I4 N8
Calculated formula	C36 H40 Cu4 I4 N8
SMILES	c1([n](c2c(n1C)cccc2)[Cu]1234[I][Cu]563([I]31[Cu]176([I][Cu]437([I]251)[n]1c(C)n(c2ccccc12)C)[n]1c(n(c2ccccc12)C)C)[n]1c(C)n(c2ccccc12)C)C
Title of publication	On the mechanism of benzimidazole synthesis via copper-catalysed intramolecular N-arylation
Authors of publication	Jin, Xiaodong; Lin, Yongjie; Davies, Robert P.
Journal of publication	Catalysis Science & Technology
Year of publication	2023
Journal volume	13
Journal issue	24
Pages of publication	7181 - 7189
a	9.5291 ± 0.0002 Å
b	22.9164 ± 0.0005 Å
c	9.87 ± 0.0002 Å
α	90°
β	102.612 ± 0.002°
γ	90°
Cell volume	2103.33 ± 0.08 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0356
Residual factor for significantly intense reflections	0.032
Weighted residual factors for significantly intense reflections	0.0765
Weighted residual factors for all reflections included in the refinement	0.0791
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
288718 (current)	2024-01-06	cif/ Updating files of 1570378, 1570379, 1570380, 1570381, 1570382, 1570383 Original log message: Adding full bibliography for 1570378--1570383.cif.	1570378.cif
287838	2023-11-29	cif/ Adding structures of 1570378, 1570379, 1570380, 1570381, 1570382, 1570383 via cif-deposit CGI script.	1570378.cif