Crystallography Open Database

Information card for entry 4329571

Preview

Coordinates	4329571.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H24 F6 N8 O8 S2 Zn
Calculated formula	C30 H24 F6 N8 O8 S2 Zn
SMILES	c12Nc3[n]4[Zn]56([n]2c(=Nc2[n]5c(Nc5c7c(c([n]65)=Nc4ccc3)cccc7)ccc2)c2c1cccc2)([OH]C)[OH]C.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-]
Title of publication	Excitonic Luminescence of Hemiporphyrazines
Authors of publication	Sabrina M. Huber; Martin S. Seyfried; Anthony Linden; Nathan W. Luedtke
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	7032 - 7038
a	8.252 ± 0.0002 Å
b	10.8769 ± 0.0004 Å
c	11.4996 ± 0.0005 Å
α	117.121 ± 0.003°
β	95.376 ± 0.002°
γ	106.102 ± 0.005°
Cell volume	852.89 ± 0.07 Å³
Cell temperature	160 ± 1 K
Ambient diffraction temperature	160 ± 1 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0294
Residual factor for significantly intense reflections	0.0267
Weighted residual factors for significantly intense reflections	0.0688
Weighted residual factors for all reflections included in the refinement	0.0703
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
211332 (current)	2018-10-05	cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter.	4329571.cif
179398	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/95.	4329571.cif
78628	2013-04-02	cif/ Adding structures of 4329571 via cif-deposit CGI script.	4329571.cif