Crystallography Open Database

Information card for entry 7037169

Preview

Coordinates	7037169.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H30 Cl3 Mn N3 O
Calculated formula	C27 H30 Cl3 Mn N3 O
SMILES	[Mn](Cl)(Cl)(Cl)[N]#CC.[O-]c1c(cc(cc1/C=[NH+]/c1c(cc(cc1)C)C)C)/C=[NH+]/c1c(cc(cc1)C)C
Title of publication	Manganese coordination chemistry of bis(imino)phenoxide derived [2 + 2] Schiff-base macrocyclic ligands.
Authors of publication	Yang, Wenxue; Zhao, Ke-Qing; Wang, Bi-Qin; Redshaw, Carl; Elsegood, Mark R. J.; Zhao, Jiang-Lin; Yamato, Takehiko
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2015
Journal volume	45
Journal issue	1
Pages of publication	226 - 236
a	8.6706 ± 0.0004 Å
b	23.5547 ± 0.001 Å
c	27.6317 ± 0.0012 Å
α	90°
β	97.6782 ± 0.0007°
γ	90°
Cell volume	5592.7 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0553
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for significantly intense reflections	0.0909
Weighted residual factors for all reflections included in the refinement	0.1013
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
176110 (current)	2016-02-05	cif/ Updating files of 7037163, 7037164, 7037165, 7037166, 7037167, 7037168, 7037169 Original log message: Adding full bibliography for 7037163--7037169.cif.	7037169.cif
170245	2015-11-12	cif/ Adding structures of 7037163, 7037164, 7037165, 7037166, 7037167, 7037168, 7037169 via cif-deposit CGI script.	7037169.cif