Crystallography Open Database

Information card for entry 4001659

Preview

Coordinates	4001659.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(η^7^-cycloheptatrienyl)-(η^5^-methylcyclopentadienyl)-zirconium
Formula	C13 H14 Zr
Calculated formula	C13 H14 Zr
SMILES	[Zr]123456789%10([cH]%11[c]2([cH]1[cH]5[cH]8%11)C)[CH]1=[CH]3C9[CH]%10=[CH]6[CH]4=[CH]71
Title of publication	Cycloheptatrienyl-Cyclopentadienyl Heteroleptic Precursors for Atomic Layer Deposition of Group 4 Oxide Thin Films
Authors of publication	Niinistö, Jaakko; Hatanpää, Timo; Kariniemi, Maarit; Mäntymäki, Miia; Costelle, Leila; Mizohata, Kenichiro; Kukli, Kaupo; Ritala, Mikko; Leskelä, Markku
Journal of publication	Chemistry of Materials
Year of publication	2012
Journal volume	24
Journal issue	11
Pages of publication	2002
a	12.475 ± 0.003 Å
b	8.2371 ± 0.0016 Å
c	11.536 ± 0.002 Å
α	90°
β	113.73 ± 0.03°
γ	90°
Cell volume	1085.2 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0284
Residual factor for significantly intense reflections	0.0234
Weighted residual factors for significantly intense reflections	0.0894
Weighted residual factors for all reflections included in the refinement	0.0988
Goodness-of-fit parameter for all reflections included in the refinement	0.88
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
178377 (current)	2016-03-21	cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00.	4001659.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4001659.cif
62271	2012-07-07	cif/ Adding structures of 4001659 via cif-deposit CGI script.	4001659.cif