Crystallography Open Database

Information card for entry 1540517

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Structure parameters

Formula	C45 H26 Cl2 F N5
Calculated formula	C45 H26 Cl2 F N5
Title of publication	Developing efficient heavy-atom-free photosensitizers applicable to TTA upconversion in polymer films
Authors of publication	Peng, Jiang; Guo, Xinyan; Jiang, Xinpeng; Zhao, Dahui; Ma, Yuguo
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	2
Pages of publication	1233
a	11.74 ± 0.005 Å
b	21.882 ± 0.009 Å
c	28.231 ± 0.011 Å
α	90°
β	92.244 ± 0.008°
γ	90°
Cell volume	7247 ± 5 Å³
Cell temperature	173.15 K
Ambient diffraction temperature	173.15 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	0.2311
Residual factor for significantly intense reflections	0.2184
Weighted residual factors for significantly intense reflections	0.5118
Weighted residual factors for all reflections included in the refinement	0.5154
Goodness-of-fit parameter for all reflections included in the refinement	3.075
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1540517.cif
176429	2016-02-13	cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary.	1540517.cif
175895	2016-02-04	cif/ Updating files of 1540517 Original log message: Adding full bibliography for 1540517.cif.	1540517.cif
170223	2015-11-12	cif/ Adding structures of 1540517 via cif-deposit CGI script.	1540517.cif