Crystallography Open Database

Information card for entry 2312605

Preview

Coordinates	2312605.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(Butanolato)(subphthalocyaninato)boron
Formula	C28 H21 B N6 O
Calculated formula	C28 H21 B N6 O
SMILES	O(CCCC)[B]12n3c4N=c5[n]2c(N=c2n1c(=Nc3c1c4cccc1)c1ccccc21)c1ccccc51
Title of publication	The influence of the axial group on the crystal structures of boron subphthalocyanines.
Authors of publication	Zigelstein, Rachel; Lough, Alan J.; Bender, Timothy P.
Journal of publication	Acta crystallographica. Section C, Structural chemistry
Year of publication	2024
Journal volume	80
Journal issue	10
a	14.6398 ± 0.0008 Å
b	15.2842 ± 0.0009 Å
c	20.5313 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	4594 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0492
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.0888
Weighted residual factors for all reflections included in the refinement	0.0949
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
294359 (current)	2024-09-04	cif/ Adding structures of 2312599, 2312600, 2312601, 2312602, 2312603, 2312604, 2312605, 2312606, 2312607, 2312608, 2312609, 2312610, 2312611, 2312612, 2312613, 2312614, 2312615, 2312616 via cif-deposit CGI script.	2312605.cif