Crystallography Open Database

Information card for entry 4127216

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Coordinates	4127216.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	compound 1
Chemical name	hexa-pery-hexabenzo[7]helicene peryleno[1',2',3':10,10a,1]phenanthro[9,8a,8-ab]perylene
Formula	C48 H24
Calculated formula	C48 H24
SMILES	c1ccc2cccc3c4cccc5c6cccc7c8cccc9c%10cccc%11c%12cccc%13cccc(c(c(c(c(c1c23)c45)c67)c89)c%10%11)c%12%13
Title of publication	Hexa-peri-hexabenzo[7]helicene: Homogeneously π-Extended Helicene as a Primary Substructure of Helically Twisted Chiral Graphenes
Authors of publication	Nakakuki, Yusuke; Hirose, Takashi; Sotome, Hikaru; Miyasaka, Hiroshi; Matsuda, Kenji
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
a	8.8337 ± 0.0007 Å
b	10.0588 ± 0.0008 Å
c	16.3246 ± 0.0015 Å
α	91.209 ± 0.002°
β	95.437 ± 0.002°
γ	95.278 ± 0.002°
Cell volume	1437.2 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	2
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1547
Residual factor for significantly intense reflections	0.0839
Weighted residual factors for significantly intense reflections	0.1684
Weighted residual factors for all reflections included in the refinement	0.199
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
207013 (current)	2018-03-20	cif/ Adding structures of 4127216 via cif-deposit CGI script.	4127216.cif