Crystallography Open Database

Information card for entry 4084717

Preview

Coordinates	4084717.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H27 N Zr
Calculated formula	C21 H27 N Zr
SMILES	[Zr]123456789%10([NH]=C(C=C([C]2#[C]1C(C)(C)C)C)C)([cH]1[cH]3[cH]4[cH]5[cH]61)[cH]1[cH]7[cH]8[cH]9[cH]%101
Title of publication	Crystal Packing Induced Carbon‒Carbon Double‒Triple Bond Isomerization in a Zirconocene Complex
Authors of publication	Brandenburg, Jan Gerit; Bender, Georg; Ren, Jinjun; Hansen, Andreas; Grimme, Stefan; Eckert, Hellmut; Daniliuc, Constantin G.; Kehr, Gerald; Erker, Gerhard
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	19
Pages of publication	5358
a	8.0455 ± 0.0009 Å
b	8.7936 ± 0.0018 Å
c	27.534 ± 0.002 Å
α	90°
β	92.878 ± 0.006°
γ	90°
Cell volume	1945.5 ± 0.5 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 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	0.0444
Residual factor for significantly intense reflections	0.0338
Weighted residual factors for significantly intense reflections	0.0727
Weighted residual factors for all reflections included in the refinement	0.0794
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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
178736 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/47.	4084717.cif
126801	2014-11-11	cif/ Adding structures of 4084717 via cif-deposit CGI script.	4084717.cif