Crystallography Open Database

Information card for entry 7054855

Preview

Coordinates	7054855.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H84 Ce2 I2
Calculated formula	C52 H84 Ce2 I2
SMILES	[Ce]123456789([I][Ce]%10%11%12%13%14%15%16%17([I]1)([c]1([cH]%10[c]%11([cH]%12[cH]%131)C(C)(C)C)C(C)(C)C)[c]1([cH]%14[c]%15([cH]%16[cH]%171)C(C)(C)C)C(C)(C)C)([c]1([cH]2[c]3([cH]4[cH]51)C(C)(C)C)C(C)(C)C)[c]1([cH]6[c]7([cH]8[cH]91)C(C)(C)C)C(C)(C)C
Title of publication	A structural investigation of heteroleptic lanthanide substituted cyclopentadienyl complexes
Authors of publication	Ortu, Fabrizio; Fowler, Jonathan M.; Burton, Matthew; Formanuik, Alasdair; Mills, David P.
Journal of publication	New J. Chem.
Year of publication	2015
Journal volume	39
Journal issue	10
Pages of publication	7633
a	10.5085 ± 0.0005 Å
b	11.3227 ± 0.0004 Å
c	23.7712 ± 0.0008 Å
α	90.523 ± 0.003°
β	98.515 ± 0.003°
γ	104.372 ± 0.003°
Cell volume	2706.58 ± 0.19 Å³
Cell temperature	150.01 ± 0.1 K
Ambient diffraction temperature	150.01 ± 0.1 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 all reflections	0.0561
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for significantly intense reflections	0.0641
Weighted residual factors for all reflections included in the refinement	0.0728
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
162066 (current)	2015-10-09	cif/ Updating files of 7054851, 7054852, 7054853, 7054854, 7054855, 7054856, 7054857, 7054858 Original log message: Adding full bibliography for 7054851--7054858.cif.	7054855.cif
136503	2015-05-14	cif/ Adding structures of 7054851, 7054852, 7054853, 7054854, 7054855, 7054856, 7054857, 7054858 via cif-deposit CGI script.	7054855.cif