Crystallography Open Database

Information card for entry 7701063

Preview

Coordinates	7701063.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H58 N24 Na2 O14 S8 Zn4
Calculated formula	C64 H58 N24 Na2 O14 S8 Zn4
SMILES	c12cccc3C4=[O][Na]5([O]=CN(C)C)([O]=CN(C)C)[n]6c(N7C(=[O][Na]8([O]=CN(C)C)([O]=CN(C)C)[n]9c(N4[Zn]4%10([n]23)N(C1=O)c1[n](ccs1)[Zn]12(N(C(=O)c3cccc(C(=O)N2c2[n]4ccs2)[n]13)c1nccs1)[O]8%10)scc9)c1cccc2C(=O)N3c4[n](ccs4)[Zn]489N(C(=O)c%10cccc(C(=O)N8c8[n](ccs8)[Zn]73([n]12)[O]59)[n]4%10)c1nccs1)scc6
Title of publication	Selective sensing of ATP by hydroxide-bridged dizinc(ii) complexes offering a hydrogen bonding cavity.
Authors of publication	Bansal, Deepak; Gupta, Rajeev
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2019
Journal volume	48
Journal issue	39
Pages of publication	14737 - 14747
a	12.822 ± 0.005 Å
b	20.303 ± 0.005 Å
c	15.546 ± 0.005 Å
α	90°
β	94.467 ± 0.005°
γ	90°
Cell volume	4035 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
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	0.036
Residual factor for significantly intense reflections	0.0313
Weighted residual factors for significantly intense reflections	0.0751
Weighted residual factors for all reflections included in the refinement	0.0773
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
224056 (current)	2019-11-07	cif/ Updating files of 7701061, 7701062, 7701063, 7701064 Original log message: Adding full bibliography for 7701061--7701064.cif.	7701063.cif
218058	2019-09-07	cif/ Adding structures of 7701061, 7701062, 7701063, 7701064 via cif-deposit CGI script.	7701063.cif