Crystallography Open Database

Information card for entry 4505540

Preview

Coordinates	4505540.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H12 B F5 N6 O
Calculated formula	C30 H12 B F5 N6 O
SMILES	Fc1c(O[B]23[n]4c5=Nc6n3c(N=c3n2c(=Nc4c2c5cccc2)c2ccccc32)c2ccccc62)c(F)c(F)c(F)c1F
Title of publication	Charge Carrier Mobility in Fluorinated Phenoxy Boron Subphthalocyanines: Role of Solid State Packing
Authors of publication	Castrucci, Jeffrey S.; Helander, Michael G.; Morse, Graham E.; Lu, Zheng-Hong; Yip, Christopher M.; Bender, Timothy P.
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	3
Pages of publication	1095
a	14.2834 ± 0.0006 Å
b	11.3575 ± 0.0002 Å
c	15.1707 ± 0.0007 Å
α	90°
β	99.733 ± 0.0015°
γ	90°
Cell volume	2425.62 ± 0.16 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1134
Residual factor for significantly intense reflections	0.054
Weighted residual factors for significantly intense reflections	0.1164
Weighted residual factors for all reflections included in the refinement	0.145
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
179590 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/55.	4505540.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4505540.cif
51798	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 4505540 via cif-deposit CGI script.	4505540.cif