Crystallography Open Database

Information card for entry 4089295

Preview

Coordinates	4089295.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H28 Al Cl4 N P2
Calculated formula	C27 H28 Al Cl4 N P2
SMILES	Cl[Al](Cl)(Cl)[Cl-].[PH+](N(P(c1ccccc1)c1ccccc1)C(C)C)(c1ccccc1)c1ccccc1
Title of publication	Ethylene Tetramerization Catalysis: Effects of Aluminum-Induced Isomerization of PNP to PPN Ligands
Authors of publication	Lifschitz, Alejo M.; Hirscher, Nathanael A.; Lee, Heui Beom; Buss, Joshua A.; Agapie, Theodor
Journal of publication	Organometallics
Year of publication	2017
Journal volume	36
Journal issue	8
Pages of publication	1640
a	10.2494 ± 0.0005 Å
b	15.7035 ± 0.0008 Å
c	17.8108 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	2866.7 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	99.99 K
Number of distinct elements	6
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	0.0265
Residual factor for significantly intense reflections	0.0237
Weighted residual factors for significantly intense reflections	0.0549
Weighted residual factors for all reflections included in the refinement	0.0582
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
238095 (current)	2019-11-24	cif/ Adding structures of 4089291, 4089292, 4089293, 4089294, 4089295, 4089296, 4089297 via cif-deposit CGI script.	4089295.cif