Crystallography Open Database

Information card for entry 1570070

Preview

Coordinates	1570070.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H18 F2 N2 O4 Zn
Calculated formula	C30 H18 F2 N2 O4 Zn
SMILES	[Zn]123(OC(=[O]1)c1cc4ccc(cc4cc1)C(=[O]1)O[Zn]41[n]1c5c(ccc1)ccc1c5[n]4ccc1)([n]1c4c(ccc1)ccc1c4[n]3ccc1)OC(=[O]2)c1cc2ccc(cc2cc1)C(=O)[O-].c1c(F)cccc1F.c1c(F)cccc1F
Title of publication	Noncovalent interaction guided selectivity of haloaromatic isomers in a flexible porous coordination polymer.
Authors of publication	Jena, Rohan; Laha, Subhajit; Dwarkanath, Nimish; Hazra, Arpan; Haldar, Ritesh; Balasubramanian, Sundaram; Maji, Tapas Kumar
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	43
Pages of publication	12321 - 12330
a	7.8066 ± 0.0001 Å
b	9.8765 ± 0.0002 Å
c	16.3671 ± 0.0003 Å
α	90°
β	92.361 ± 0.001°
γ	90°
Cell volume	1260.86 ± 0.04 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.0302
Residual factor for significantly intense reflections	0.028
Weighted residual factors for significantly intense reflections	0.0786
Weighted residual factors for all reflections included in the refinement	0.0799
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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
288080 (current)	2023-12-06	cif/ Updating files of 1570070, 1570071, 1570072, 1570073, 1570074, 1570075, 1570076, 1570077, 1570078, 1570079, 1570080 Original log message: Adding full bibliography for 1570070--1570080.cif.	1570070.cif
286845	2023-10-08	cif/ Adding structures of 1570070, 1570071, 1570072, 1570073, 1570074, 1570075, 1570076, 1570077, 1570078, 1570079, 1570080 via cif-deposit CGI script.	1570070.cif