Crystallography Open Database

Information card for entry 8000545

Preview

Coordinates	8000545.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H76 Br4 Mn N2
Calculated formula	C42 H76 Br4 Mn N2
SMILES	Br[Mn](Br)([Br-])[Br-].[n+]1(ccccc1)CCCCCCCCCCCCCCCC.[n+]1(ccccc1)CCCCCCCCCCCCCCCC
Title of publication	Dipole-Orientation-Dependent Förster Resonance Energy Transfer from Aromatic Head Groups to MnBr<sub>4</sub><sup>2-</sup> Blocks in Organic-Inorganic Hybrids.
Authors of publication	Zhang, Shuai; Zhao, Yifei; Zhou, Yayun; Li, Man; Wang, Wei; Ming, Hong; Jing, Xiping; Ye, Shi
Journal of publication	The journal of physical chemistry letters
Year of publication	2021
Journal volume	12
Journal issue	36
Pages of publication	8692 - 8698
a	9.555 ± 0.0001 Å
b	15.6096 ± 0.0001 Å
c	32.3131 ± 0.0003 Å
α	99.959 ± 0.001°
β	91.493 ± 0.001°
γ	92.824 ± 0.001°
Cell volume	4738.17 ± 0.07 Å³
Cell temperature	149.99 ± 0.1 K
Ambient diffraction temperature	149.99 ± 0.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0518
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for significantly intense reflections	0.105
Weighted residual factors for all reflections included in the refinement	0.1092
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
269531 (current)	2021-10-04	cif/ Adding structures of 8000545 via cif-deposit CGI script.	8000545.cif