Crystallography Open Database

Information card for entry 7117920

Preview

Coordinates	7117920.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H58 B Cr N6 O5
Calculated formula	C30 H46 B Cr N6 O3
SMILES	C(C)(c1cc(C(C)C)n2[BH]3n4c(cc(C(C)C)[n]4[Cr](C#[O])([n]12)([n]1c(cc(C(C)C)n31)C(C)C)(C#[O])C#[O])C(C)C)C
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	14.441 ± 0.002 Å
b	14.441 ± 0.002 Å
c	9.8961 ± 0.0016 Å
α	90°
β	90°
γ	120°
Cell volume	1787.3 ± 0.5 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	147
Hermann-Mauguin space group symbol	P -3
Hall space group symbol	-P 3
Residual factor for all reflections	0.1338
Residual factor for significantly intense reflections	0.071
Weighted residual factors for significantly intense reflections	0.1657
Weighted residual factors for all reflections included in the refinement	0.194
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7117920.cif
165893	2015-10-12	cif/ Adding structures of 7117916, 7117917, 7117918, 7117919, 7117920, 7117921, 7117922, 7117923, 7117924, 7117925 via cif-deposit CGI script.	7117920.cif