Crystallography Open Database

Information card for entry 4087140

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Structure parameters

Formula	C24 H23 Cl N P
Calculated formula	C24 H23 Cl N P
SMILES	ClP(N1c2ccccc2C(=Cc2ccccc12)c1ccccc1)C(C)(C)C
Title of publication	Developing P-Stereogenic, Planar–Chiral P-Alkene Ligands: Monodentate, Bidentate, and Double Agostic Coordination Modes on Ru(II)
Authors of publication	Herrera, Alberto; Grasruck, Alexander; Heinemann, Frank W.; Scheurer, Andreas; Chelouan, Ahmed; Frieß, Sibylle; Seidel, Falk; Dorta, Romano
Journal of publication	Organometallics
Year of publication	2017
Journal volume	36
Journal issue	3
Pages of publication	714
a	8.6121 ± 0.0007 Å
b	12.2899 ± 0.001 Å
c	19.1871 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	2030.8 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0357
Residual factor for significantly intense reflections	0.0312
Weighted residual factors for significantly intense reflections	0.0719
Weighted residual factors for all reflections included in the refinement	0.0742
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
301831 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure.	4087140.cif
193343	2017-03-04	cif/ Adding structures of 4087140, 4087141, 4087142, 4087143, 4087144 via cif-deposit CGI script.	4087140.cif