Crystallography Open Database

Information card for entry 4347120

Preview

Coordinates	4347120.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Bismuth triiodide dipyridophenazine
Formula	C42 H34 Bi2 I6 N10 O2
Calculated formula	C42 H34 Bi2 I6 N10 O2
SMILES	c1ccc2c3c4c(ccc[n]4[Bi]4([n]13)([I][Bi]1([I]4)(I)(I)[n]3cccc4c3c3c(ccc[n]13)c1nc3ccccc3nc41)(I)I)c1nc3ccccc3nc21.N(C=O)(C)C.N(C=O)(C)C
Title of publication	Hybrid Organic-Inorganic Coordination Complexes as Tunable Optical Response Materials.
Authors of publication	Travis, Will; Knapp, Caroline E.; Savory, Christopher N.; Ganose, Alex M.; Kafourou, Panagiota; Song, Xingchi; Sharif, Zainab; Cockcroft, Jeremy K.; Scanlon, David O.; Bronstein, Hugo; Palgrave, Robert G.
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	7
Pages of publication	3393 - 3400
a	9.166 ± 0.0004 Å
b	11.4763 ± 0.0008 Å
c	12.2682 ± 0.0007 Å
α	106.317 ± 0.006°
β	91.421 ± 0.004°
γ	92.341 ± 0.005°
Cell volume	1236.61 ± 0.13 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 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	0.0401
Residual factor for significantly intense reflections	0.0342
Weighted residual factors for significantly intense reflections	0.0844
Weighted residual factors for all reflections included in the refinement	0.0902
Goodness-of-fit parameter for all reflections included in the refinement	1.016
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
232176 (current)	2019-11-23	cif/ Adding structures of 4347120 via cif-deposit CGI script.	4347120.cif