Crystallography Open Database

Information card for entry 4031989

4031988 << 4031989 >> 4031990

Preview

Coordinates	4031989.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H57 F6 O P3 Ru
Calculated formula	C56 H57 F6 O P3 Ru
SMILES	[Ru]1234([P](c5ccccc5)(c5ccccc5)c5ccccc5)([P](c5ccccc5)(c5ccccc5)c5ccccc5)(=C=C(CC=C)[C@@H]5[C@H](COCC5(C)C)C(C)=C)[cH]5[cH]1[cH]2[cH]3[cH]45.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Domino Cyclization of 1,n-Enynes (n = 7, 8, 9) Giving Derivatives of Pyrane, Chromene, Fluorene, Phenanthrene and Dibenzo[7]annulene by Ruthenium Complexes.
Authors of publication	Ma, Hao-Wei; Chen, Pei-Min; Lo, Ji-Xian; Lin, Ying-Chih; Huang, Shou-Ling; Chen, Chi-Ren; Chia, Pi-Yeh
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	11
Pages of publication	4494 - 4505
a	14.2112 ± 0.0004 Å
b	17.5594 ± 0.0007 Å
c	19.6273 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	4897.8 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 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	0.0507
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.0993
Weighted residual factors for all reflections included in the refinement	0.1045
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
183591 (current)	2016-06-17	cif/ Updating files of 4031989 Original log message: Adding full bibliography for 4031989.cif.	4031989.cif
182962	2016-05-16	cif/ Adding structures of 4031989 via cif-deposit CGI script.	4031989.cif