Crystallography Open Database

Information card for entry 7227059

Preview

Coordinates	7227059.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H41 Br4 Cl Cu N10 O2
Calculated formula	C37 H35 Br4 Cl Cu N10
SMILES	[Cu](Br)([n]1c[nH]c2c1cccc2)([n]1c[nH]c2c1cccc2)([n]1c[nH]c2c1cccc2)[n]1c[nH]c2c1cccc2.[nH]1c([nH+]c2c1cccc2)CC.[Cl-].[Br-].[Br-].[Br-]
Title of publication	Metal-responsive activation of C‒O and C‒C bonds of an aromatic vicinal diol in hydrothermal conditions: synthesis, structure, mechanism and magnetic properties
Authors of publication	Feng, S. S.; Zheng, J. F.; Lu, L. P.; Lu, H. G.; Gao, Z. Q.; Dong, Y. H.
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	47
Pages of publication	9077
a	10.9907 ± 0.0011 Å
b	14.3055 ± 0.0015 Å
c	18.0914 ± 0.0019 Å
α	72.806 ± 0.006°
β	87.022 ± 0.006°
γ	72.711 ± 0.006°
Cell volume	2592.6 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2313
Residual factor for significantly intense reflections	0.1057
Weighted residual factors for significantly intense reflections	0.2536
Weighted residual factors for all reflections included in the refinement	0.3193
Goodness-of-fit parameter for all reflections included in the refinement	0.982
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
190096 (current)	2017-01-09	cif/ Updating files of 7227055, 7227056, 7227057, 7227058, 7227059, 7227060 Original log message: Adding full bibliography for 7227055--7227060.cif.	7227059.cif
188364	2016-11-10	cif/ Adding structures of 7227055, 7227056, 7227057, 7227058, 7227059, 7227060 via cif-deposit CGI script.	7227059.cif