Crystallography Open Database

Information card for entry 7012885

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Structure parameters

Common name	penta(3,5-dimethylphenyl)cyclopentadiene
Chemical name	penta(3,5-dimethylphenyl)cyclopentadiene
Formula	C45 H46
Calculated formula	C45 H46
SMILES	C1(C(=C(C(=C1c1cc(cc(c1)C)C)c1cc(cc(c1)C)C)c1cc(cc(c1)C)C)c1cc(cc(c1)C)C)c1cc(cc(c1)C)C
Title of publication	Synthesis, structure and solution dynamics of lithium salts of superbulky cyclopentadienyl ligands
Authors of publication	Giesbrecht, Garth R.; Gordon, John C.; Clark, David L.; Scott, Brian L.
Journal of publication	Dalton Transactions
Year of publication	2003
Journal issue	13
Pages of publication	2658
a	8.1689 ± 0.0019 Å
b	12.805 ± 0.003 Å
c	17.29 ± 0.004 Å
α	92.202 ± 0.004°
β	93.823 ± 0.005°
γ	104.869 ± 0.005°
Cell volume	1741.2 ± 0.7 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 2 K
Number of distinct elements	2
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0819
Residual factor for significantly intense reflections	0.0669
Weighted residual factors for significantly intense reflections	0.2181
Weighted residual factors for all reflections included in the refinement	0.2286
Goodness-of-fit parameter for all reflections included in the refinement	1.323
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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