Crystallography Open Database

Information card for entry 4348435

Preview

Coordinates	4348435.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H46 B9 N Si2 Zr
Calculated formula	C25 H46 B9 N Si2 Zr
SMILES	[Zr]123456789%10([N](CC[C]%11%12%134[BH]4%143[BH]3%152[BH]2%161[BH]1%17%18[BH]%19%11([BH]%11%12%14[BH]%124%15[BH]321[BH]%17%19%11%12)[C]5%13%16%18)(C)CC(=C6)c1ccccc1)[cH]1[cH]7[c]8([cH]9[c]%101[Si](C)(C)C)[Si](C)(C)C
Title of publication	Synthesis, structure, and alkyne insertion of a mixed-sandwich zirconacarborane alkyl
Authors of publication	Liu, Dongmei; Qiu, Zaozao; Xie, Zuowei
Journal of publication	Inorganic Chemistry Frontiers
Year of publication	2015
Journal volume	2
Journal issue	5
Pages of publication	467
a	10.7196 ± 0.0014 Å
b	17.942 ± 0.002 Å
c	16.946 ± 0.002 Å
α	90°
β	96.343 ± 0.004°
γ	90°
Cell volume	3239.3 ± 0.7 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0932
Residual factor for significantly intense reflections	0.0794
Weighted residual factors for significantly intense reflections	0.1749
Weighted residual factors for all reflections included in the refinement	0.1831
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
232913 (current)	2019-11-23	cif/ Adding structures of 4348429, 4348430, 4348431, 4348432, 4348433, 4348434, 4348435, 4348436, 4348437 via cif-deposit CGI script.	4348435.cif