Crystallography Open Database

Information card for entry 1566007

Preview

Coordinates	1566007.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H58 Co3 N4 O18
Calculated formula	C50 H58 Co3 N4 O18
SMILES	c12cc(ccc1C=[N]1[Co]345([N](OCCO1)=Cc1c([O]4[Co]46([O]23)([O]=C(O5)C)[O]2c3cc(ccc3C=[N]3OCCO[N]5=Cc7c([O]4[Co]235([O]=C(O6)C)[OH]C)ccc2ccccc72)OC)ccc2ccccc12)[OH]C)OC.OC.OC
Title of publication	A unitary fluorescence probe to sense Co2+: Validated by theoretical studies and X-ray crystallography
Authors of publication	Yao, Guang-Xu; Zhang, Jin-Qiang; Li, Peng; Liu, Hui; Wang, Li; Sun, Yin-Xia; Dong, Wen-Kui
Journal of publication	Inorganica Chimica Acta
Year of publication	2022
Journal volume	529
Pages of publication	120642
a	10.7978 ± 0.0005 Å
b	11.712 ± 0.0006 Å
c	12.4107 ± 0.0006 Å
α	105.267 ± 0.003°
β	112.786 ± 0.003°
γ	103.687 ± 0.003°
Cell volume	1290.84 ± 0.13 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0558
Residual factor for significantly intense reflections	0.0398
Weighted residual factors for significantly intense reflections	0.091
Weighted residual factors for all reflections included in the refinement	0.098
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
272095 (current)	2022-01-18	cif/ Adding structures of 1566006, 1566007 via cif-deposit CGI script.	1566007.cif