Crystallography Open Database

Information card for entry 7117917

Preview

Coordinates	7117917.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H55 B Cr N7
Calculated formula	C34 H55 B Cr N7
SMILES	[Cr]12([n]3n([BH](n4[n]1c(cc4C)C(C)(C)C)n1[n]2c(cc1C)C(C)(C)C)c(cc3C(C)(C)C)C)=NC12CC3CC(C2)CC(C1)C3
Title of publication	Mechanism-based design of labile precursors for chromium(I) chemistry
Authors of publication	Eser S. Akturk; Glenn P. A. Yap; Klaus H. Theopold
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	15402
a	10.976 ± 0.002 Å
b	15.479 ± 0.003 Å
c	21.013 ± 0.005 Å
α	90°
β	96.879 ± 0.004°
γ	90°
Cell volume	3544.4 ± 1.3 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 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	0.1138
Residual factor for significantly intense reflections	0.0585
Weighted residual factors for significantly intense reflections	0.1297
Weighted residual factors for all reflections included in the refinement	0.1538
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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
165893 (current)	2015-10-12	cif/ Adding structures of 7117916, 7117917, 7117918, 7117919, 7117920, 7117921, 7117922, 7117923, 7117924, 7117925 via cif-deposit CGI script.	7117917.cif