Crystallography Open Database

Information card for entry 1555864

Preview

Coordinates	1555864.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C84 H77 B3 Cl6 F6 N8 O3
Calculated formula	C84 H77 B3 Cl6 F6 N8 O3
SMILES	ClC(Cl)Cl.F[B]1(F)[n]2c3=C(c4n1c(c1cc(cc(c1OC)c1n5c(C(=c6[n](c(c7c(OC)c(c8n9c(C(=c%10[n](c(c%11c(OC)c(c2cc3)cc(c%11)C)cc%10)[B]9(F)F)c2c(cc(cc2C)C)C)cc8)cc(c7)C)cc6)[B]5(F)F)c2c(cc(cc2C)C)C)cc1)C)cc4)c1c(cc(cc1C)C)C.ClC(Cl)Cl.CC#N.N#CC
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	14.2376 ± 0.0006 Å
b	19.4354 ± 0.0008 Å
c	29.2846 ± 0.0012 Å
α	90°
β	97.352 ± 0.002°
γ	90°
Cell volume	8036.8 ± 0.6 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.174
Residual factor for significantly intense reflections	0.128
Weighted residual factors for significantly intense reflections	0.3554
Weighted residual factors for all reflections included in the refinement	0.3736
Goodness-of-fit parameter for all reflections included in the refinement	2.408
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
239189 (current)	2019-11-24	cif/ Adding structures of 1555864 via cif-deposit CGI script.	1555864.cif