Crystallography Open Database

Information card for entry 4088398

Preview

Coordinates	4088398.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H45 B9 N3 Ta
Calculated formula	C22 H45 B9 N3 Ta
SMILES	[Ta]123456([N](CC[C]7891[CH]1%102[B]2%114(C(C)C)[BH]4%125[BH]567[BH]67%12[BH]%12%114[BH]4%102[BH]281[BH]956[BH]7%1242)(C)C)(=Nc1c(cccc1C)C)[N](=C3C)C(C)C
Title of publication	Reaction of [η1:η5-(R2NCH2CH2)C2B9H10]TaMe3 with Isonitriles: Effects of Nitrogen Substituents on Product Formation
Authors of publication	Xiang, Li; Xie, Zuowei
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	10
Pages of publication	1430
a	10.7718 ± 0.0006 Å
b	11.4195 ± 0.0007 Å
c	12.8909 ± 0.0007 Å
α	78.912 ± 0.001°
β	83.025 ± 0.001°
γ	71.449 ± 0.001°
Cell volume	1472.14 ± 0.15 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0626
Residual factor for significantly intense reflections	0.0612
Weighted residual factors for significantly intense reflections	0.1554
Weighted residual factors for all reflections included in the refinement	0.1581
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
237539 (current)	2019-11-24	cif/ Adding structures of 4088391, 4088392, 4088393, 4088394, 4088395, 4088396, 4088397, 4088398, 4088399 via cif-deposit CGI script.	4088398.cif