Crystallography Open Database

Information card for entry 4131917

4131916 << 4131917 >> 4131918

Preview

Coordinates	4131917.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H53 B Ca N6 O
Calculated formula	C30 H53 B Ca N6 O
SMILES	c1(cc(C)n2[n]1[Ca]1(C)([n]3c(cc(C)n3[BH]2n2c(cc(C(C)(C)C)[n]12)C)C(C)(C)C)[O]1CCCCC1)C(C)(C)C
Title of publication	Dimethylcalcium.
Authors of publication	Wolf, Benjamin M.; Stuhl, Christoph; Maichle-Mössmer, Cäcilia; Anwander, Reiner
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	6
Pages of publication	2373 - 2383
a	22.2039 ± 0.0017 Å
b	12.3521 ± 0.0009 Å
c	27.028 ± 0.002 Å
α	90°
β	101.36 ± 0.001°
γ	90°
Cell volume	7267.6 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0577
Residual factor for significantly intense reflections	0.0462
Weighted residual factors for significantly intense reflections	0.1162
Weighted residual factors for all reflections included in the refinement	0.124
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
242005 (current)	2019-11-25	cif/ Adding structures of 4131913, 4131914, 4131915, 4131916, 4131917, 4131918, 4131919, 4131920 via cif-deposit CGI script.	4131917.cif