Crystallography Open Database

Information card for entry 7220297

7220296 << 7220297 >> 7220298

Preview

Coordinates	7220297.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C146 H48 B2 Cl4 N12 O2
Calculated formula	C146 H48 B2 Cl4 N12 O2
Title of publication	Coordination complex of boron subphthalocyanine (BSubPc) with fluorenone pinacolate: effective π‒π interaction of concave BSubPc macrocycle with fullerene C60
Authors of publication	Konarev, Dmitri V.; Troyanov, Sergey I.; Lyubovskaya, Rimma N.
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	21
Pages of publication	3923
a	15.4619 ± 0.0008 Å
b	16.9321 ± 0.0008 Å
c	19.698 ± 0.001 Å
α	90°
β	110.386 ± 0.005°
γ	90°
Cell volume	4834 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1058
Residual factor for significantly intense reflections	0.0808
Weighted residual factors for significantly intense reflections	0.1919
Weighted residual factors for all reflections included in the refinement	0.2045
Goodness-of-fit parameter for all reflections included in the refinement	1.005
Diffraction radiation wavelength	0.85507 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7220297.cif
138542	2015-06-07	cif/ Updating files of 7220297 Original log message: Adding full bibliography for 7220297.cif.	7220297.cif
135820	2015-05-09	cif/ Adding structures of 7220297 via cif-deposit CGI script.	7220297.cif