Crystallography Open Database

Information card for entry 7009389

Preview

Coordinates	7009389.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H35 N Si Zr
Calculated formula	C27 H35 N Si Zr
SMILES	[Zr]12345678(N([C@H](C)c9cccc%10ccccc9%10)[Si]([c]95[c]6([c]7([c]8([c]91C)C)C)C)(C)C)[CH2]=[CH]2[CH]3=[CH2]4
Title of publication	Structural characterization of M(s-cis-η4-C4H6)(Me4C5SiMe2NR) (M = Ti or Zr, R = CMe3 or CHCMe(1-C10H7))
Authors of publication	Dahlmann, Marc; Schottek, Jörg; Fröhlich, Roland; Kunz, Doris; Nissinen, Maija; Erker, Gerhard; Fink, Gerhard; Kleinschmidt, Ralph
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2000
Journal issue	12
Pages of publication	1881
a	8.567 ± 0.001 Å
b	16.693 ± 0.001 Å
c	17.164 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	2454.6 ± 0.4 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.029
Residual factor for significantly intense reflections	0.0222
Weighted residual factors for significantly intense reflections	0.06
Weighted residual factors for all reflections included in the refinement	0.0621
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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
179797 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/93.	7009389.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7009389.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7009389.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7009389.cif