Crystallography Open Database

Information card for entry 7718808

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Coordinates	7718808.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H9 Br N2 S
Calculated formula	C15 H9 Br N2 S
Title of publication	Ag(I) induced H-type and Pd(II) induced J-type phthalocyanines to enhance PDT applications: synthesis, optical behaviors, photochemical/photophysical properties, and DFT studies.
Authors of publication	Polat, Elif; Bilgicli, Ahmet Turgut; Alagöz, Tenzile; Genç Bilgiçli, Hayriye; Pişkin, Hasan; Tuzun, Burak; Günsel, Armağan; Erdogmus, Ali; Yaraşır, Meryem Nilüfer
Journal of publication	Dalton Transactions
Year of publication	2025
a	6.827 ± 0.003 Å
b	7.757 ± 0.004 Å
c	13.338 ± 0.006 Å
α	81.106 ± 0.007°
β	83.918 ± 0.008°
γ	86.476 ± 0.008°
Cell volume	693.2 ± 0.6 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273.15 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	0.0806
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.1165
Weighted residual factors for all reflections included in the refinement	0.132
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
299835 (current)	2025-05-28	cif/ Adding structures of 7718808 via cif-deposit CGI script.	7718808.cif