Crystallography Open Database

Information card for entry 7117923

Preview

Coordinates	7117923.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H84 B2 Cr2 N12
Calculated formula	C50 H84 B2 Cr2 N12
SMILES	[Cr]12([n]3n([BH](n4[n]1c(cc4C)C(C)(C)C)n1nc(cc1C)C(C)(C)C)c(cc3C(C)(C)C)C)[CH2]1[Cr]3([n]4n([BH](n5[n]3c(cc5C)C(C)(C)C)n3nc(cc3C)C(C)(C)C)c(cc4C(C)(C)C)C)[CH2]21
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	11.792 ± 0.003 Å
b	13.394 ± 0.003 Å
c	18.815 ± 0.004 Å
α	86.554 ± 0.004°
β	87.189 ± 0.004°
γ	77.25 ± 0.004°
Cell volume	2891.2 ± 1.2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0934
Residual factor for significantly intense reflections	0.0626
Weighted residual factors for significantly intense reflections	0.1542
Weighted residual factors for all reflections included in the refinement	0.1761
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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
205752 (current)	2018-01-26	cif/7 Fixing some Z values and formulae	7117923.cif
165893	2015-10-12	cif/ Adding structures of 7117916, 7117917, 7117918, 7117919, 7117920, 7117921, 7117922, 7117923, 7117924, 7117925 via cif-deposit CGI script.	7117923.cif