Crystallography Open Database

Information card for entry 1551664

Preview

Coordinates	1551664.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C100 H94 N8 S4
Calculated formula	C100 H94 N8 S4
SMILES	c12ccc(c3cc(CCC)c(=C(c4ccccc4)c4c(CCC)cc(c5ccc(c6c(c(CCC)c(=C(c7ccccc7)c7c(CCC)cc1[nH]7)n6)c1c6c7ccc(c8cc(c(C(=c9c(cc(c%10ccc(c%11cc(c(C(=c(c1CCC)n6)c1ccccc1)[nH]%11)CCC)s%10)n9)CCC)c1ccccc1)[nH]8)CCC)s7)s5)[nH]4)n3)s2
Title of publication	Synthesis and Crystal Structure of bis[24]dithahexaphyrin(1.0.0.1.0.0)
Authors of publication	ISHIMARU, Yoshihiro; SHIMOYAMA, Naoyuku; FUJIHARA, Takashi
Journal of publication	X-ray Structure Analysis Online
Year of publication	2014
Journal volume	30
Journal issue	0
Pages of publication	29
a	14.8374 ± 0.0015 Å
b	25.661 ± 0.003 Å
c	24.038 ± 0.002 Å
α	90°
β	93.736 ± 0.001°
γ	90°
Cell volume	9132.8 ± 1.6 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
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	0.1624
Residual factor for significantly intense reflections	0.0734
Weighted residual factors for significantly intense reflections	0.1683
Weighted residual factors for all reflections included in the refinement	0.1787
Goodness-of-fit parameter for all reflections included in the refinement	1.192
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
216275 (current)	2019-06-20	cif/ Adding structures of 1551664 via cif-deposit CGI script.	1551664.cif