Crystallography Open Database

Information card for entry 1549710

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Structure parameters

Formula	C39 H29 F12 N7 P2 Ru
Calculated formula	C39 H29 F12 N7 P2 Ru
SMILES	[Ru]123([n]4c(c5[n]1c(c1[n]3c3c(cccc3)cc1)ccc5)ccc1c4cccc1)([N]#CC)[n]1c3c4[n]2cccc4ccc3ccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].N#CC
Title of publication	New Ru(ii) photocages operative with near-IR light: new platform for drug delivery in the PDT window.
Authors of publication	Al-Afyouni, Malik H; Rohrabaugh, Jr, Thomas N; Al-Afyouni, Kathlyn F; Turro, Claudia
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	32
Pages of publication	6711 - 6720
a	11.9502 ± 0.0004 Å
b	13.3979 ± 0.0004 Å
c	13.5014 ± 0.0004 Å
α	82.904 ± 0.001°
β	83.437 ± 0.001°
γ	79.213 ± 0.001°
Cell volume	2097.98 ± 0.11 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150.15 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.05
Residual factor for significantly intense reflections	0.0473
Weighted residual factors for significantly intense reflections	0.1275
Weighted residual factors for all reflections included in the refinement	0.1296
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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