Crystallography Open Database

Information card for entry 8000546

Preview

Coordinates	8000546.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H78 Br4 Mn N4
Calculated formula	C40 H78 Br4 Mn N4
SMILES	Br[Mn](Br)([Br-])[Br-].n1(c[n+](cc1)C)CCCCCCCCCCCCCCCC.n1(c[n+](cc1)C)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	9.2521 ± 0.0001 Å
b	17.3068 ± 0.0002 Å
c	30.8717 ± 0.0003 Å
α	78.402 ± 0.001°
β	88.41 ± 0.001°
γ	76.36 ± 0.001°
Cell volume	4704.8 ± 0.09 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	0.0485
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.1251
Weighted residual factors for all reflections included in the refinement	0.1281
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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
269532 (current)	2021-10-04	cif/ Adding structures of 8000546 via cif-deposit CGI script.	8000546.cif