Crystallography Open Database

Information card for entry 4088770

Preview

Coordinates	4088770.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	AJ-I-97
Chemical name	"AJ-I-97"
Formula	C55 H45 Ni O P3
Calculated formula	C55 H45 Ni O P3
SMILES	c1(ccccc1)[P](c1ccccc1)(c1ccccc1)[Ni](C#[O])([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Nickel Catalysts for the Dehydrative Decarbonylation of Carboxylic Acids to Alkenes
Authors of publication	John, Alex; Miranda, Maria O.; Ding, Keying; Dereli, Büsra; Ortuño, Manuel A.; LaPointe, Anne M.; Coates, Geoffrey W.; Cramer, Christopher J.; Tolman, William B.
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	14
Pages of publication	2391
a	18.4755 ± 0.0012 Å
b	18.4755 ± 0.0012 Å
c	9.9813 ± 0.0006 Å
α	90°
β	90°
γ	120°
Cell volume	2950.6 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	173
Hermann-Mauguin space group symbol	P 63
Hall space group symbol	P 6c
Residual factor for all reflections	0.0364
Residual factor for significantly intense reflections	0.0308
Weighted residual factors for significantly intense reflections	0.0615
Weighted residual factors for all reflections included in the refinement	0.0632
Goodness-of-fit parameter for all reflections included in the refinement	0.978
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
237814 (current)	2019-11-24	cif/ Adding structures of 4088770 via cif-deposit CGI script.	4088770.cif