Crystallography Open Database

Information card for entry 7120521

7120520 << 7120521 >> 7120522

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Coordinates	7120521.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	L-RaPr2/Co(ClO4)2?6H2O complex
Formula	C51 H80 Cl2 Co N4 O14
Calculated formula	C51 H80 Cl2 Co N4 O14
SMILES	[Co]123([O]=N4([C@H]5CCC[C@H]5C[C@H]4C(=[O]1)Nc1c(cccc1C(C)C)C(C)C)CCCN1(=[O]2)[C@H]2CCC[C@H]2C[C@H]1C(=[O]3)Nc1c(cccc1C(C)C)C(C)C)([O]1CCCC1)[O]1CCCC1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
Title of publication	Chiral Cobalt(II) Complex Catalyzed Friedel-Crafts-Aromatization for Synthesis of Axially Chiral Biaryldiols
Authors of publication	Xu, Chaoran; Zheng, Haifeng; Hu, Bowen; Liu, Xiaohua; Lin, Lili; Feng, Xiaoming
Journal of publication	Chem. Commun.
Year of publication	2017
a	12.6288 ± 0.0008 Å
b	16.6036 ± 0.0007 Å
c	13.9577 ± 0.0008 Å
α	90°
β	90.375 ± 0.005°
γ	90°
Cell volume	2926.6 ± 0.3 Å³
Cell temperature	143 ± 0.1 K
Ambient diffraction temperature	143 ± 0.1 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0991
Residual factor for significantly intense reflections	0.0698
Weighted residual factors for significantly intense reflections	0.1768
Weighted residual factors for all reflections included in the refinement	0.1959
Goodness-of-fit parameter for all reflections included in the refinement	0.99
Diffraction radiation probe	x-ray
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
199624 (current)	2017-08-08	cif/ Adding structures of 7120520, 7120521 via cif-deposit CGI script.	7120521.cif