Crystallography Open Database

Information card for entry 1552954

Preview

Coordinates	1552954.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H48 N6 O12 P4
Calculated formula	C48 H48 N6 O12 P4
SMILES	C1(=c2ccc(C(c3ccc(cc3)P(=O)([O-])O)=c3ccc([nH]3)=C(c3ccc(cc3)P(=O)([O-])O)c3nc(=C(c4ccc(cc4)P(=O)(O)O)c4ccc1[nH]4)cc3)n2)c1ccc(P(=O)(O)O)cc1.[NH2+](C)C.[NH2+](C)C
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	13.1137 ± 0.0009 Å
b	13.9435 ± 0.001 Å
c	17.8162 ± 0.0013 Å
α	70.854 ± 0.002°
β	82.606 ± 0.002°
γ	77.84 ± 0.002°
Cell volume	3002.2 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1338
Residual factor for significantly intense reflections	0.0885
Weighted residual factors for significantly intense reflections	0.2302
Weighted residual factors for all reflections included in the refinement	0.2566
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
231206 (current)	2019-11-22	cif/ Adding structures of 1552953, 1552954, 1552955 via cif-deposit CGI script.	1552954.cif