Crystallography Open Database

Information card for entry 1551625

Preview

Coordinates	1551625.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C75 H69 N9 O6 S3
Calculated formula	C75 H69 N9 O6 S3
SMILES	c12ccc(c3cc(CCC)c(C(c4ccc(cc4)N(=O)=O)=c4c(CCC)cc(c5ccc(c6cc(CCC)c(C(c7ccc(cc7)N(=O)=O)=c7c(CCC)cc(c8ccc(c9cc(CCC)c(C(c%10ccc(cc%10)N(=O)=O)=c%10c(CCC)cc1n%10)[nH]9)s8)n7)[nH]6)s5)n4)[nH]3)s2
Title of publication	<i>p</i>-Nitrophenyl[36]trithianonaphyrin(1.0.0.1.0.0.1.0.0) with a Weak Antiaromatic Character
Authors of publication	ISHIMARU, Yoshihiro; SHIMOYAMA, Naoyuki; SHIBA, Haruaki; FUJIHARA, Takashi
Journal of publication	X-ray Structure Analysis Online
Year of publication	2015
Journal volume	31
Journal issue	0
Pages of publication	21
a	24.986 ± 0.004 Å
b	23.548 ± 0.004 Å
c	13.762 ± 0.002 Å
α	90°
β	101.358 ± 0.002°
γ	90°
Cell volume	7939 ± 2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.1709
Residual factor for significantly intense reflections	0.0656
Weighted residual factors for significantly intense reflections	0.1368
Weighted residual factors for all reflections included in the refinement	0.1633
Goodness-of-fit parameter for all reflections included in the refinement	0.775
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
216236 (current)	2019-06-20	cif/ Adding structures of 1551625 via cif-deposit CGI script.	1551625.cif