Crystallography Open Database

Information card for entry 4084355

Preview

Coordinates	4084355.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H64 N2 Zr
Calculated formula	C41.9998 H55 N2 Zr
Title of publication	Haptotropic Shift of [5]Cumulenes in Zirconocene Complexes and Effects of Steric Factors
Authors of publication	Suzuki, Noriyuki; Yoshitani, Takao; Inoue, Shota; Hashizume, Daisuke; Yoshida, Hajime; Tezuka, Meguru; Ida, Keisuke; Nagashima, Sayoko; Chihara, Teiji; Kobayashi, Osamu; Nanbu, Shinkoh; Masuyama, Yoshiro
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	19
Pages of publication	5220
a	8.161 ± 0.003 Å
b	22.558 ± 0.006 Å
c	23.013 ± 0.004 Å
α	110.75 ± 0.04°
β	96.16 ± 0.04°
γ	96.57 ± 0.05°
Cell volume	3886 ± 2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.1144
Weighted residual factors for all reflections included in the refinement	0.3549
Goodness-of-fit parameter for all reflections included in the refinement	1.229
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178732 (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 4/08/43.	4084355.cif
127219	2014-11-12	cif/ Updating files of 4084349, 4084350, 4084351, 4084352, 4084353, 4084354, 4084355, 4084356 Original log message: Adding full bibliography for 4084349--4084356.cif.	4084355.cif
123318	2014-09-07	cif/ Adding structures of 4084349, 4084350, 4084351, 4084352, 4084353, 4084354, 4084355, 4084356 via cif-deposit CGI script.	4084355.cif