Crystallography Open Database

Information card for entry 7242490

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Structure parameters

Formula	C20 H22
Calculated formula	C20 H22
SMILES	C1=C(C(c2c(c(c(c(c12)C)C)C)C)c1ccccc1)C
Title of publication	Synthesis of zirconocene complexes and their use in slurry-phase polymerisation of ethylene
Authors of publication	Angpanitcharoen, Phakpoom; Lamb, Jessica V.; Buffet, Jean-Charles; Turner, Zoë R.; O'Hare, Dermot
Journal of publication	RSC Advances
Year of publication	2021
Journal volume	11
Journal issue	19
Pages of publication	11529 - 11535
a	5.8532 ± 0.0001 Å
b	24.6468 ± 0.0005 Å
c	10.7323 ± 0.0002 Å
α	90°
β	99.656 ± 0.002°
γ	90°
Cell volume	1526.34 ± 0.05 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 0.2 K
Number of distinct elements	2
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	0.0564
Residual factor for significantly intense reflections	0.0494
Weighted residual factors for significantly intense reflections	0.1467
Weighted residual factors for all reflections included in the refinement	0.153
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301870 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure.	7242490.cif
263202	2021-03-20	cif/ Adding structures of 7242483, 7242484, 7242485, 7242486, 7242487, 7242488, 7242489, 7242490 via cif-deposit CGI script.	7242490.cif