Crystallography Open Database

Information card for entry 4345030

Preview

Coordinates	4345030.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H20 F3 Mn N5 O6 P S
Calculated formula	C22 H20 F3 Mn N5 O6 P S
SMILES	[Mn]1([P]23CN4CN(C2)CN(C3)C4)([n]2c3c4[n]1cccc4ccc3ccc2)(C#[O])(C#[O])C#[O].S(=O)(=O)(C(F)(F)F)[O-]
Title of publication	Synthesis, Structures, and CO Release Capacity of a Family of Water-Soluble PhotoCORMs: Assessment of the Biocompatibility and Their Phototoxicity toward Human Breast Cancer Cells.
Authors of publication	Chakraborty, Indranil; Carrington, Samantha J.; Roseman, Graham; Mascharak, Pradip K.
Journal of publication	Inorganic chemistry
Year of publication	2017
Journal volume	56
Journal issue	3
Pages of publication	1534 - 1545
a	8.639 ± 0.002 Å
b	27.25 ± 0.006 Å
c	12.714 ± 0.003 Å
α	90°
β	104.098 ± 0.004°
γ	90°
Cell volume	2902.9 ± 1.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	8
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	0.1139
Residual factor for significantly intense reflections	0.0711
Weighted residual factors for significantly intense reflections	0.2009
Weighted residual factors for all reflections included in the refinement	0.2215
Goodness-of-fit parameter for all reflections included in the refinement	1.091
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
193443 (current)	2017-03-04	cif/ Updating files of 4345030, 4345031, 4345032, 4345033 Original log message: Adding full bibliography for 4345030--4345033.cif.	4345030.cif
190446	2017-01-13	cif/ Adding structures of 4345030, 4345031, 4345032, 4345033 via cif-deposit CGI script.	4345030.cif