Crystallography Open Database

Information card for entry 7234292

Preview

Coordinates	7234292.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H38 N3 O0.5
Calculated formula	C47 H38 N3 O0.5
SMILES	c1(cc(cc(c1)c1ccc(cc1)/N=C/c1ccccc1)c1ccc(cc1)/N=C/c1ccccc1)c1ccc(cc1)/N=C/c1ccccc1.CCOCC
Title of publication	[3+3] Imine and beta-ketoenamine tethered fluorescent covalent-organic frameworks for CO2 uptake and nitroaromatic sensing
Authors of publication	D. Kaleeswaran; Pratap Vishnoi; Ramaswamy Murugavel
Journal of publication	Journal of Materials Chemistry C
Year of publication	2015
Journal volume	3
Pages of publication	7159 - 7171
a	7.341 ± 0.004 Å
b	30.358 ± 0.014 Å
c	16.214 ± 0.009 Å
α	90°
β	97.409 ± 0.011°
γ	90°
Cell volume	3583 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1005
Residual factor for significantly intense reflections	0.071
Weighted residual factors for significantly intense reflections	0.1614
Weighted residual factors for all reflections included in the refinement	0.1891
Goodness-of-fit parameter for all reflections included in the refinement	1.11
Diffraction radiation wavelength	1.5419 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
292638 (current)	2024-06-28	cif/7: Fixing Z values and formulae	7234292.cif
219009	2019-10-02	cif/ Adding structures of 7234292, 7234293 via cif-deposit CGI script.	7234292.cif