Crystallography Open Database

Information card for entry 1555866

Preview

Coordinates	1555866.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H48 N4 O2
Calculated formula	C52 H48 N4 O2
SMILES	O(c1c2c3[nH]c(C(c4c(cc(C)cc4C)C)=c4nc(c5c(c(c6[nH]c(C(c7c(cc(C)cc7C)C)=c7nc(c1cc(C)c2)cc7)cc6)cc(c5)C)OC)cc4)cc3)C
Title of publication	m-Phenylene-Linked Dipyrrins and Their Boron-Difluoride Complexes as Variously Shaped Macrocyclic Oligomers.
Authors of publication	Uchida, Junji; Nakamura, Takashi; Yamamura, Masaki; Yamaguchi, Gento; Nabeshima, Tatsuya
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	20
Pages of publication	5380 - 5383
a	20.228 ± 0.002 Å
b	10.5483 ± 0.001 Å
c	18.6443 ± 0.0017 Å
α	90°
β	92.898 ± 0.002°
γ	90°
Cell volume	3973.1 ± 0.7 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0493
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.1273
Weighted residual factors for all reflections included in the refinement	0.1319
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
239191 (current)	2019-11-24	cif/ Adding structures of 1555866 via cif-deposit CGI script.	1555866.cif