Crystallography Open Database

Information card for entry 7127780

Preview

Coordinates	7127780.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25.75 H18 Br1.25 Cl0.25 Mn N4 O2.75 S
Calculated formula	C25.823 H18 Br1.177 Mn N4 O2.823 S
Title of publication	CO release from Mn(i)-based photoCORMs with single photons in the phototherapeutic region.
Authors of publication	Stenger-Smith, Jenny; Chakraborty, Indranil; Ouattara, Ramatoulaye; Sameera, W. M. C.; Rue, Kelly; Mascharak, Pradip
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	9
Pages of publication	1101 - 1104
a	13.6697 ± 0.0017 Å
b	22.226 ± 0.003 Å
c	8.017 ± 0.001 Å
α	90°
β	99.76 ± 0.003°
γ	90°
Cell volume	2400.5 ± 0.5 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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	0.1786
Residual factor for significantly intense reflections	0.1002
Weighted residual factors for significantly intense reflections	0.1639
Weighted residual factors for all reflections included in the refinement	0.1929
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
261563 (current)	2021-02-05	cif/ Updating files of 7127779, 7127780 Original log message: Adding full bibliography for 7127779--7127780.cif.	7127780.cif
260839	2021-01-08	cif/ Adding structures of 7127779, 7127780 via cif-deposit CGI script.	7127780.cif