Crystallography Open Database

Information card for entry 4348433

Preview

Coordinates	4348433.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H54 B9 N Si3 Zr
Calculated formula	C28 H54 B9 N Si3 Zr
SMILES	[Zr]123456789%10([N](CC[C]%11%12%131[CH]1%142[BH]2%158[BH]8%169[BH]9%10%11[BH]%10%11%16[BH]%16%158[BH]8%142[BH]2%121[BH]%139%10[BH]%11%1682)(C)CC(c1ccccc1)=C3[Si](C)(C)C)[cH]1[c]4([Si](C)(C)C)[cH]5[cH]6[c]71[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	19.53 ± 0.002 Å
b	10.2075 ± 0.0012 Å
c	20.64 ± 0.002 Å
α	90°
β	115.677 ± 0.002°
γ	90°
Cell volume	3708.3 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1204
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for significantly intense reflections	0.1252
Weighted residual factors for all reflections included in the refinement	0.1675
Goodness-of-fit parameter for all reflections included in the refinement	0.986
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.	4348433.cif