Crystallography Open Database

Information card for entry 7019101

7019100 << 7019101 >> 7019102

Preview

Coordinates	7019101.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H47 N9 O7 S3 Zn
Calculated formula	C46 H47 N9 O7 S3 Zn
SMILES	[Zn]12([n]3c[nH]c4cccc(N1S(=O)(=O)c1ccc(cc1)C)c34)([n]1c[nH]c3cccc(N2S(=O)(=O)c2ccc(cc2)C)c13)[n]1c[nH]c2c(NS(=O)(=O)c3ccc(cc3)C)cccc12.O(CC)CC
Title of publication	Investigating chelating sulfonamides and their use in metalloproteinase inhibitors.
Authors of publication	Tanakit, Alisa; Rouffet, Matthieu; Martin, David P.; Cohen, Seth M.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2012
Journal volume	41
Journal issue	21
Pages of publication	6507 - 6515
a	14.016 ± 0.003 Å
b	21.426 ± 0.005 Å
c	15.589 ± 0.004 Å
α	90°
β	100.61 ± 0.004°
γ	90°
Cell volume	4601.4 ± 1.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0927
Residual factor for significantly intense reflections	0.0532
Weighted residual factors for significantly intense reflections	0.1175
Weighted residual factors for all reflections included in the refinement	0.1362
Goodness-of-fit parameter for all reflections included in the refinement	0.981
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
179895 (current)	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/91.	7019101.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7019101.cif
60439	2012-06-14	cif/ Adding structures of 7019094, 7019095, 7019096, 7019097, 7019098, 7019099, 7019100, 7019101, 7019102, 7019103, 7019104, 7019105 via cif-deposit CGI script.	7019101.cif