Crystallography Open Database

Information card for entry 7021900

7021899 << 7021900 >> 7021901

Preview

Coordinates	7021900.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H36 Zr2
Calculated formula	C34 H36 Zr2
SMILES	[Zr]123456789%10([C]%11[Zr]%12%13%14%15%16%17%18%19([C]#%11C(C)(C)C)([CH]1=[CH]%10c1ccccc1)([cH]1[cH]%19[cH]%13[cH]%12[cH]%181)[cH]1[cH]%14[cH]%15[cH]%16[cH]%171)([cH]1[cH]2[cH]3[cH]4[cH]51)[cH]1[cH]9[cH]8[cH]7[cH]61
Title of publication	Formation and structural characterization of a five-membered zirconacycloallenoid.
Authors of publication	Bender, Georg; Kehr, Gerald; Daniliuc, Constantin G.; Wibbeling, Birgit; Erker, Gerhard
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2013
Journal volume	42
Journal issue	41
Pages of publication	14673 - 14676
a	8.2886 ± 0.0002 Å
b	13.2145 ± 0.0003 Å
c	15.2253 ± 0.0004 Å
α	67.337 ± 0.001°
β	85.182 ± 0.001°
γ	83.609 ± 0.001°
Cell volume	1527.76 ± 0.07 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0735
Residual factor for significantly intense reflections	0.0543
Weighted residual factors for significantly intense reflections	0.1078
Weighted residual factors for all reflections included in the refinement	0.1161
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
179924 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/19.	7021900.cif
88862	2013-10-09	cif/ Adding structures of 7021899, 7021900, 7021901 via cif-deposit CGI script.	7021900.cif