Crystallography Open Database

Information card for entry 7127779

Preview

Coordinates	7127779.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H14 Br Cl Mn N3 O4
Calculated formula	C20 H14 Br Cl Mn N3 O4
SMILES	Br[Mn]1([O]=C2C(Cl)=CC(=Nc3ccc(N(C)C)cc3)c3ccc[n]1c23)(C#[O])(C#[O])C#[O]
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	7.6931 ± 0.0007 Å
b	17.523 ± 0.0015 Å
c	30.345 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	4090.7 ± 0.7 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P c a b
Hall space group symbol	-P 2bc 2ac
Residual factor for all reflections	0.1397
Residual factor for significantly intense reflections	0.0796
Weighted residual factors for significantly intense reflections	0.1429
Weighted residual factors for all reflections included in the refinement	0.1625
Goodness-of-fit parameter for all reflections included in the refinement	1.121
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
261563 (current)	2021-02-05	cif/ Updating files of 7127779, 7127780 Original log message: Adding full bibliography for 7127779--7127780.cif.	7127779.cif
260839	2021-01-08	cif/ Adding structures of 7127779, 7127780 via cif-deposit CGI script.	7127779.cif