Crystallography Open Database

Information card for entry 7700493

Preview

Coordinates	7700493.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H42 Br4 Cu4 N2 P2
Calculated formula	C43 H42 Br4 Cu4 N2 P2
SMILES	[Br]1[Cu]23[Cu]456[Br][Cu]715[Br][Cu]27([Br]4)[P](C1N2C=3N3C([P]6(c4ccccc4)c4ccccc4)=CC(=CC3=C2C=C(C=1)C(C)(C)C)C(C)(C)C)(c1ccccc1)c1ccccc1
Title of publication	Bis(diphenylphosphinyl)-functionalized dipyrido-annulated NHC towards copper(i) and silver(i).
Authors of publication	Zhang, Sihan; Shang, Rong; Nakamoto, Masaaki; Yamamoto, Yohsuke; Adachi, Yohei; Ohshita, Joji
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2019
Journal volume	48
Journal issue	32
Pages of publication	12250 - 12256
a	9.3808 ± 0.0006 Å
b	25.6046 ± 0.0017 Å
c	18.5364 ± 0.0012 Å
α	90°
β	97.09 ± 0.001°
γ	90°
Cell volume	4418.2 ± 0.5 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	6
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	0.0692
Residual factor for significantly intense reflections	0.0558
Weighted residual factors for significantly intense reflections	0.1596
Weighted residual factors for all reflections included in the refinement	0.1696
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
298703 (current)	2025-04-03	cif/7: Fixing Z values and formulae	7700493.cif
223923	2019-11-07	cif/ Updating files of 7700491, 7700492, 7700493, 7700494 Original log message: Adding full bibliography for 7700491--7700494.cif.	7700493.cif
216912	2019-07-10	cif/ Adding structures of 7700491, 7700492, 7700493, 7700494 via cif-deposit CGI script.	7700493.cif