Crystallography Open Database

Information card for entry 4077169

Preview

Coordinates	4077169.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H25 P Zr
Calculated formula	C21 H25 P Zr
SMILES	[Zr]123456789([P](C)(C)C)([cH]%10[cH]6[cH]2[cH]3[cH]4%10)([cH]2[cH]5[cH]8[cH]9[cH]72)[CH]2c3c([CH]1=2)cccc3
Title of publication	Cp2Zr(η2-benzocyclobutadiene)(PMe3), a Rare η2-Cyclobutadiene Complex
Authors of publication	Ramakrishna, T. V. V.; Lushnikova, Svetlana; Sharp, Paul R.
Journal of publication	Organometallics
Year of publication	2002
Journal volume	21
Journal issue	26
Pages of publication	5685
a	8.5796 ± 0.0007 Å
b	14.8697 ± 0.0012 Å
c	14.2085 ± 0.0012 Å
α	90°
β	91.411 ± 0.002°
γ	90°
Cell volume	1812.1 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.047
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.1058
Weighted residual factors for all reflections included in the refinement	0.1096
Goodness-of-fit parameter for all reflections included in the refinement	1.117
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4077169.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4077169.cif
54189	2012-04-21	cif/ Adding structures of 4077169, 4077170, 4077171, 4077172 via cif-deposit CGI script.	4077169.cif