Crystallography Open Database

Information card for entry 4074571

Preview

Coordinates	4074571.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H47 B9 N4 O Ti
Calculated formula	C21 H47 B9 N4 O Ti
SMILES	[Ti]1234567(OC[C]89%107[BH]7%113[BH]3%124[BH]4%135[BH]5%14%12[BH]%12%113[BH]3%107[BH]7%109[BH]45([BH]%14%1237)[C]68%13%10C[N]1(C)C)[N](=C(N(C)C)N2C1CCCCC1)C1CCCCC1
Title of publication	Guanylation of Amines Catalyzed by a Half-Sandwich Titanacarborane Amide Complex
Authors of publication	Shen, Hao; Chan, Hoi-Shan; Xie, Zuowei
Journal of publication	Organometallics
Year of publication	2006
Journal volume	25
Journal issue	23
Pages of publication	5515
a	9.799 ± 0.002 Å
b	11.521 ± 0.002 Å
c	14.453 ± 0.003 Å
α	100.07 ± 0.03°
β	105.59 ± 0.03°
γ	104.93 ± 0.03°
Cell volume	1465.4 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0489
Residual factor for significantly intense reflections	0.0474
Weighted residual factors for significantly intense reflections	0.1442
Weighted residual factors for all reflections included in the refinement	0.1468
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
178634 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/45.	4074571.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4074571.cif
48453	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 4074570, 4074571 via cif-deposit CGI script.	4074571.cif