Crystallography Open Database

Information card for entry 7226004

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Structure parameters

Common name	ZnP
Chemical name	ZnP
Formula	C84 H122 N4 O17 S Si2 Zn
Calculated formula	C84 H122 N4 O17 S Si2 Zn
SMILES	c12=C(c3ccc4=C(c5ccc6C(=c7ccc8C(=c(cc1)n2[Zn]([n]78)(n56)([n]34)[O]=S(C)C)c1cc(cc(c1)OCCOCCOCCOC)OCCOCCOCCOC)C#C[Si](C(C)C)(C(C)C)C(C)C)c1cc(cc(c1)OCCOCCOCCOC)OCCOCCOCCOC)C#C[Si](C(C)C)(C(C)C)C(C)C
Title of publication	π-Extended diketopyrrolopyrrole–porphyrin arrays: one- and two-photon photophysical investigations and theoretical studies
Authors of publication	Alam, Md. M.; Bolze, F.; Daniel, C.; Flamigni, L.; Gourlaouen, C.; Heitz, V.; Jenni, S.; Schmitt, J.; Sour, A.; Ventura, B.
Journal of publication	Phys. Chem. Chem. Phys.
Year of publication	2016
a	11.4105 ± 0.0003 Å
b	17.6824 ± 0.0004 Å
c	22.7971 ± 0.0006 Å
α	79.762 ± 0.002°
β	89.224 ± 0.002°
γ	74.592 ± 0.002°
Cell volume	4361 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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	0.074
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.1076
Weighted residual factors for all reflections included in the refinement	0.1187
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7226004.cif
184608	2016-07-22	cif/ Adding structures of 7226004 via cif-deposit CGI script.	7226004.cif