Crystallography Open Database

Information card for entry 1552955

Preview

Coordinates	1552955.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H28 N4 O20 P4 S2
Calculated formula	C44 H28 N4 O20 P4 S2
SMILES	[O-]P(=O)([O-])c1ccc(C2=c3ccc(=c(c4[nH+]c(=C(c5ccc(C(=c6ccc2[nH+]6)c2ccc(P(=O)([O-])[O-])cc2)[nH]5)c2ccc(P(=O)([O-])[O-])cc2)cc4)c2ccc(P(=O)([O-])[O-])cc2)[nH]3)cc1.[O-]S(=O)(=O)[O-].S(=O)(=O)([O-])[O-]
Title of publication	Phosphonate appended porphyrins as versatile chemosensors for selective detection of trinitrotoluene.
Authors of publication	Venkatramaiah, N.; Pereira, Carla F.; Mendes, Ricardo F.; Paz, Filipe A Almeida; Tomé, João P C
Journal of publication	Analytical chemistry
Year of publication	2015
Journal volume	87
Journal issue	8
Pages of publication	4515 - 4522
a	8.381 ± 0.002 Å
b	19.609 ± 0.006 Å
c	17.205 ± 0.005 Å
α	90°
β	101.644 ± 0.008°
γ	90°
Cell volume	2769.3 ± 1.3 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	6
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.2521
Residual factor for significantly intense reflections	0.2058
Weighted residual factors for significantly intense reflections	0.5533
Weighted residual factors for all reflections included in the refinement	0.5896
Goodness-of-fit parameter for all reflections included in the refinement	2.57
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
231206 (current)	2019-11-22	cif/ Adding structures of 1552953, 1552954, 1552955 via cif-deposit CGI script.	1552955.cif