Crystallography Open Database

Information card for entry 7112845

Preview

Coordinates	7112845.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H62 B3 F12 N7 O
Calculated formula	C47 H57 B3 F12 N7 O
SMILES	[B](F)(F)(F)[F-].C1CC[C@H]2[N+]3=CN(Cc4ccc(cc4)C[N+]4=CN(Cc5ccc(cc5)C[N+]5=CN(Cc6ccc(cc6)C3)[C@H]3[C@H]5CCCC3)[C@H]3[C@H]4CCCC3)[C@@H]2C1.C(#N)C.O.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
Title of publication	A new chiral N-heterocyclic carbene silver(I) cylinder: synthesis, crystal structure and catalytic properties.
Authors of publication	Wang, Dehui; Zhang, Bingguang; He, Cheng; Wu, Pengyan; Duan, Chunying
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	26
Pages of publication	4728 - 4730
a	17.0096 ± 0.0004 Å
b	17.0096 ± 0.0004 Å
c	11.8953 ± 0.0007 Å
α	90°
β	90°
γ	120°
Cell volume	2980.5 ± 0.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	173
Hermann-Mauguin space group symbol	P 63
Hall space group symbol	P 6c
Residual factor for all reflections	0.0956
Residual factor for significantly intense reflections	0.0784
Weighted residual factors for significantly intense reflections	0.2186
Weighted residual factors for all reflections included in the refinement	0.2399
Goodness-of-fit parameter for all reflections included in the refinement	0.999
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
180242 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/28.	7112845.cif
112119	2014-04-29	cif/ Adding structures of 7112844, 7112845 via cif-deposit CGI script.	7112845.cif