Crystallography Open Database

Information card for entry 7028342

Preview

Coordinates	7028342.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H52 Cd Cl2 N6 O14
Calculated formula	C48 H47 Cd Cl2 N6 O14
SMILES	[Cd]12345[N](CC[N]1(Cc1[n]4c4ccc(OC)cc4cc1)Cc1[n]5c4ccc(OC)cc4cc1)(Cc1[n]2c2ccc(OC)cc2cc1)Cc1[n]3c2ccc(OC)cc2cc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].OC.OC
Title of publication	Quinoline-attached triazacyclononane (TACN) derivatives as fluorescent zinc sensors.
Authors of publication	Mikata, Yuji; Nodomi, Yuki; Kizu, Asako; Konno, Hideo
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	4
Pages of publication	1684 - 1690
a	11.0062 ± 0.0017 Å
b	11.1912 ± 0.0017 Å
c	20.6 ± 0.004 Å
α	78.273 ± 0.005°
β	79.581 ± 0.005°
γ	74.864 ± 0.005°
Cell volume	2376.2 ± 0.7 Å³
Cell temperature	153 K
Ambient diffraction temperature	153 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for all reflections included in the refinement	0.1137
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179989 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/83.	7028342.cif
105288	2014-03-12	cif/ Adding structures of 7028337, 7028338, 7028339, 7028340, 7028341, 7028342 via cif-deposit CGI script.	7028342.cif