Crystallography Open Database

Information card for entry 4316472

Preview

Coordinates	4316472.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H29 N2 Y
Calculated formula	C22 H29 N2 Y
SMILES	[Y]123456789([N](C(C)C)=C(N1C(C)C)C1=CC=CC1)([cH]1[cH]2[cH]3[cH]4[cH]51)[cH]1[cH]6[cH]7[cH]8[cH]91
Title of publication	A New Strategy for Ring Modification of Metallocenes: Carbodiimide Insertion into the η5-Y-C5H5 Bond and Subsequent Isomerization
Authors of publication	Chengfu Pi; Xiaoqing Li; Lili Zhang; Ruiting Liu; Linhong Weng; Xigeng Zhou
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	7632 - 7634
a	8.515 ± 0.003 Å
b	29.621 ± 0.01 Å
c	9.349 ± 0.003 Å
α	90°
β	113.547 ± 0.005°
γ	90°
Cell volume	2161.7 ± 1.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.1239
Residual factor for significantly intense reflections	0.048
Weighted residual factors for significantly intense reflections	0.0903
Weighted residual factors for all reflections included in the refinement	0.104
Goodness-of-fit parameter for all reflections included in the refinement	0.784
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
179244 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/64.	4316472.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4316472.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4316472.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4316472.cif
9670	2011-02-10	../uploads/cif-deposit/cod/cif Adding structures of 4316472 via cif-deposit CGI script.	4316472.cif