Crystallography Open Database

Information card for entry 4088241

Preview

Coordinates	4088241.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H70 B9 N4 O Ta
Calculated formula	C36 H70 B9 N4 O Ta
SMILES	[Ta]1234(N(C5CCCCC5)C5C(=NC6(N(C=5)C5CCCCC5)CCCCC6)C(N1C1CCCCC1)(C)C)([BH]156[BH]782[BH]293[BH]3%108[BH]857[BH]571[BH]1%11%12[BH]23([BH]%10851)[C]9%11([CH]467%12)CCOC)C
Title of publication	Tantallacarborane Mediated Consecutive C‒C and C‒N Coupling Reactions of Alkyl Isonitriles: A Facile Route to N-Heterocycles
Authors of publication	Xiang, Li; Xie, Zuowei
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	2
Pages of publication	233
a	10.8636 ± 0.001 Å
b	15.6146 ± 0.0016 Å
c	24.205 ± 0.003 Å
α	90°
β	95.392 ± 0.002°
γ	90°
Cell volume	4087.7 ± 0.8 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0739
Residual factor for significantly intense reflections	0.0592
Weighted residual factors for significantly intense reflections	0.1419
Weighted residual factors for all reflections included in the refinement	0.1549
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
237404 (current)	2019-11-24	cif/ Adding structures of 4088234, 4088235, 4088236, 4088237, 4088238, 4088239, 4088240, 4088241 via cif-deposit CGI script.	4088241.cif