Crystallography Open Database

Information card for entry 7041313

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Structure parameters

Formula	C22 H26 N4 O2
Calculated formula	C22 H26 N4 O2
SMILES	c1ccc2c(c3c(c(c2)C(=O)NC2CC(C)(C)N(C(C2)(C)C)O)cccn3)n1
Title of publication	Theranostic TEMPO-functionalized Ru(ii) complexes as photosensitizers and oxidative stress indicators.
Authors of publication	Yang, Jing; Cao, Qian; Hu, Wei-Liang; Ye, Rui-Rong; He, Liang; Ji, Liang-Nian; Qin, Peter Z.; Mao, Zong-Wan
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2017
Journal volume	46
Journal issue	2
Pages of publication	445 - 454
a	7.8442 ± 0.0007 Å
b	23.492 ± 0.002 Å
c	10.7644 ± 0.0012 Å
α	90°
β	98.014 ± 0.003°
γ	90°
Cell volume	1964.2 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1136
Residual factor for significantly intense reflections	0.0656
Weighted residual factors for significantly intense reflections	0.1938
Weighted residual factors for all reflections included in the refinement	0.2271
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
301850 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/04/ Each referenced PubChem compound corresponds to the full crystal structure.	7041313.cif
191594	2017-02-04	cif/ Updating files of 7041313 Original log message: Adding full bibliography for 7041313.cif.	7041313.cif
188829	2016-12-02	cif/ Adding structures of 7041313 via cif-deposit CGI script.	7041313.cif