Crystallography Open Database

Information card for entry 4513646

Preview

Coordinates	4513646.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H25 N14 O13 Zn2
Calculated formula	C25 H25 N14 O13 Zn2
SMILES	[Zn]123([n]4cccc(C5n6[n]([Zn]7([n]8n5ccc8)([n]5cccc(C(n8[n]1ccc8)n1[n]2ccc1)c5)(ON(=[O]7)=O)ON(=O)=O)ccc6)c4)(ON(=[O]3)=O)ON(=O)=O.CO
Title of publication	One- and Two-Step Self-Assembly Processes in Zn(II) Supramolecular Frameworks with Ditopic Bis(pyrazolyl)methane Ligands. Chiral Recognition and Formation of Cyclic Helicates
Authors of publication	Durá, Gema; Carrión, M. Carmen; Jalón, Félix A.; Manzano, Blanca R.; Rodríguez, Ana M.
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	11
Pages of publication	5174
a	34.25 ± 0.004 Å
b	13.4692 ± 0.0013 Å
c	16.482 ± 0.0016 Å
α	90°
β	117.008 ± 0.002°
γ	90°
Cell volume	6774.3 ± 1.2 Å³
Cell temperature	290 ± 2 K
Ambient diffraction temperature	290 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0977
Residual factor for significantly intense reflections	0.0524
Weighted residual factors for significantly intense reflections	0.1043
Weighted residual factors for all reflections included in the refinement	0.1195
Goodness-of-fit parameter for all reflections included in the refinement	0.99
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
170050 (current)	2015-11-06	cif/ Updating files of 4513645, 4513646, 4513647 Original log message: Adding full bibliography for 4513645--4513647.cif.	4513646.cif
159060	2015-10-01	cif/ Adding structures of 4513645, 4513646, 4513647 via cif-deposit CGI script.	4513646.cif