Crystallography Open Database

Information card for entry 7062173

Preview

Coordinates	7062173.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H13 Cl N2 O3
Calculated formula	C20 H13 Cl N2 O3
SMILES	C1(=O)C(=CC2C(=C1)N(c1c(cccc1)N=2)C)OC(=O)c1ccc(cc1)Cl
Title of publication	Synthesis and optical properties of phenazinone-based photosensitizers for singlet oxygen generation
Authors of publication	Ohira, Kazuki; Yamamoto, Masahiro; Imato, Keiichi; Ooyama, Yousuke
Journal of publication	New Journal of Chemistry
Year of publication	2023
Journal volume	47
Journal issue	6
Pages of publication	2711 - 2718
a	12.9125 ± 0.0008 Å
b	17.0395 ± 0.001 Å
c	7.2712 ± 0.0004 Å
α	90°
β	93.983 ± 0.001°
γ	90°
Cell volume	1595.96 ± 0.16 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.041
Residual factor for significantly intense reflections	0.0341
Weighted residual factors for significantly intense reflections	0.0887
Weighted residual factors for all reflections included in the refinement	0.0935
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKa
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
281527 (current)	2023-03-04	cif/ Updating files of 7062171, 7062172, 7062173 Original log message: Adding full bibliography for 7062171--7062173.cif.	7062173.cif
279944	2022-12-20	cif/ Adding structures of 7062171, 7062172, 7062173 via cif-deposit CGI script.	7062173.cif