Crystallography Open Database

Information card for entry 7132126

Preview

Coordinates	7132126.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H45 B10 Cu N2 O2
Calculated formula	C29 H45 B10 Cu N2 O2
SMILES	[Cu](=C1N(c2c(C)cc(cc2C)C)C(=O)C(C(=O)N1c1c(cc(cc1C)C)C)(C)C)[C]1234[C]567(C(C)C)[BH]891[BH]1%105[BH]5%11%12[BH]%1361[BH]16%12[BH]%12%145[BH]8%10%11[BH]29%12[BH]46%14[BH]37%131
Title of publication	Highly phosphorescent Carbene-Metal-Carboranyl complexes of Copper(I) and Gold(I)
Authors of publication	Powley, Samuel L.; Riley, Charlotte; Cho, Hwan-Hee; Phuoc, Nguyen Le; Greenham, N. C.; Linnolahti, Mikko; Romanov, Alexander S.
Journal of publication	Chemical Communications
Year of publication	2023
a	10.9247 ± 0.0002 Å
b	26.7491 ± 0.0004 Å
c	11.4847 ± 0.0002 Å
α	90°
β	97.26 ± 0.002°
γ	90°
Cell volume	3329.22 ± 0.1 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	6
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	0.0528
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.0904
Weighted residual factors for all reflections included in the refinement	0.0982
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation probe	x-ray
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
286324 (current)	2023-09-14	cif/ Adding structures of 7132122, 7132123, 7132124, 7132125, 7132126 via cif-deposit CGI script.	7132126.cif