Crystallography Open Database

Information card for entry 4121361

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Structure parameters

Formula	C26 H18
Calculated formula	C26 H18
SMILES	c1(c2c3c(cccc3ccc2ccc1)c1ccccc1)c1ccccc1
Title of publication	Polycationic Ligands in Gold Catalysis: Synthesis and Applications of Extremely π-Acidic Catalysts
Authors of publication	Javier Carreras; Gopinadhanpillai Gopakumar; Liangu Gu; Ana Gimeno; Pawel Linowski; Jekaterina Petuškova; Walter Thiel; Manuel Alcarazo
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	18815 - 18823
a	8.9259 ± 0.0003 Å
b	12.5274 ± 0.0011 Å
c	16.0569 ± 0.001 Å
α	90°
β	105.646 ± 0.005°
γ	90°
Cell volume	1728.9 ± 0.2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	2
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	0.06
Residual factor for significantly intense reflections	0.046
Weighted residual factors for significantly intense reflections	0.1293
Weighted residual factors for all reflections included in the refinement	0.1381
Goodness-of-fit parameter for all reflections included in the refinement	1.115
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4121361.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4121361.cif
107565	2014-03-20	cif/ Adding structures of 4121361 via cif-deposit CGI script.	4121361.cif