Crystallography Open Database

Information card for entry 4122490

Preview

Coordinates	4122490.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C78 H77 B F20 N O P S Si Zr
Calculated formula	C78 H77 B F20 N O P S Si Zr
Title of publication	Formation of unsaturated vicinal zr(+)/p frustrated lewis pairs by the unique 1,1-carbozirconation reactions.
Authors of publication	Xu, Xin; Kehr, Gerald; Daniliuc, Constantin G.; Erker, Gerhard
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	35
Pages of publication	12431 - 12443
a	12.2824 ± 0.0002 Å
b	17.4197 ± 0.0003 Å
c	18.0458 ± 0.0004 Å
α	81.278 ± 0.001°
β	81.595 ± 0.001°
γ	84.991 ± 0.002°
Cell volume	3766.97 ± 0.12 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	10
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0598
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for significantly intense reflections	0.1125
Weighted residual factors for all reflections included in the refinement	0.1213
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179026 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/24.	4122490.cif
122981	2014-09-06	cif/ Updating files of 4122478, 4122479, 4122480, 4122481, 4122482, 4122483, 4122484, 4122485, 4122486, 4122487, 4122488, 4122489, 4122490, 4122491 Original log message: Adding full bibliography for 4122478--4122491.cif.	4122490.cif
122491	2014-08-26	cif/ Adding structures of 4122485, 4122486, 4122487, 4122488, 4122489, 4122490, 4122491 via cif-deposit CGI script.	4122490.cif