Crystallography Open Database

Information card for entry 7044325

Preview

Coordinates	7044325.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	BiR
Chemical name	N-(7-(dimethylamino)-5-phenyl-10-(o-tolyl)dibenzo[b,e]bismin-3(5H)-ylidene)-N-methylmethanaminium
Formula	C32 H33 Bi F6 N3 P
Calculated formula	C32 H33 Bi F6 N3 P
SMILES	[Bi]1(c2cc(ccc2[C](c2c1cc(cc2)N(C)C)c1ccccc1C)N(C)C)c1ccccc1.C(#N)C.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Bismuth-rhodamine: a new red light-excitable photosensitizer
Authors of publication	Hirayama, Tasuku; Mukaimine, Akari; Nishigaki, Kenta; Tsuboi, Hitomi; Hirosawa, Shusaku; Okuda, Kensuke; Ebihara, Masahiro; Nagasawa, Hideko
Journal of publication	Dalton Trans.
Year of publication	2017
a	10.7064 ± 0.0018 Å
b	11.8965 ± 0.0017 Å
c	14.505 ± 0.002 Å
α	66.593 ± 0.006°
β	77.962 ± 0.006°
γ	70.259 ± 0.006°
Cell volume	1589.9 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0458
Residual factor for significantly intense reflections	0.0391
Weighted residual factors for significantly intense reflections	0.0997
Weighted residual factors for all reflections included in the refinement	0.1065
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201294 (current)	2017-09-26	cif/ Adding structures of 7044325 via cif-deposit CGI script.	7044325.cif