Crystallography Open Database

Information card for entry 7117916

Preview

Coordinates	7117916.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H112 B2 Cr2 N14 O4
Calculated formula	C64 H112 B2 Cr2 N14 O4
SMILES	[BH]12n3c(cc(C(C)(C)C)[n]3[Cr]([n]3n1c(C)cc3C(C)(C)C)([N]#[N][Cr]13[n]4c(cc(C)n4[BH](n4[n]1c(cc4C)C(C)(C)C)n1[n]3c(cc1C)C(C)(C)C)C(C)(C)C)[n]1c(cc(n21)C)C(C)(C)C)C.O1CCCC1.O1CCCC1.O1CCCC1.O1CCCC1
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	9.552 ± 0.004 Å
b	12.156 ± 0.006 Å
c	17.626 ± 0.007 Å
α	77.672 ± 0.01°
β	75.089 ± 0.007°
γ	66.894 ± 0.007°
Cell volume	1804.4 ± 1.4 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1128
Residual factor for significantly intense reflections	0.0799
Weighted residual factors for significantly intense reflections	0.2201
Weighted residual factors for all reflections included in the refinement	0.2506
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	7117916.cif