Crystallography Open Database

Information card for entry 4085661

Preview

Coordinates	4085661.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H61 Al Cl2 Si2 Zr
Calculated formula	C37 H61 Al Cl2 Si2 Zr
SMILES	[C]12(=[CH]3C4[CH]5=[C]6([Al]1(c1c(cc(cc1C)C)C)[Cl][Zr]178923456([cH]2[cH]1[cH]8[cH]9[cH]72)Cl)[Si](C(C)C)(C(C)C)C(C)C)[Si](C(C)C)(C(C)C)C(C)C
Title of publication	Aluminabenzene‒Zirconium Complexes: Intramolecular Coordination of Chloride to Aluminum
Authors of publication	Nakamura, Taichi; Suzuki, Katsunori; Yamashita, Makoto
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	5
Pages of publication	813
a	11.0016 ± 0.0017 Å
b	31.042 ± 0.005 Å
c	11.9962 ± 0.0018 Å
α	90°
β	109.704 ± 0.002°
γ	90°
Cell volume	3857 ± 1 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	6
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	0.0843
Residual factor for significantly intense reflections	0.0612
Weighted residual factors for significantly intense reflections	0.1444
Weighted residual factors for all reflections included in the refinement	0.1616
Goodness-of-fit parameter for all reflections included in the refinement	1.087
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178745 (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 4/08/56.	4085661.cif
134708	2015-04-04	cif/ Adding structures of 4085661, 4085662, 4085663 via cif-deposit CGI script.	4085661.cif