Crystallography Open Database

Information card for entry 1555865

Preview

Coordinates	1555865.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C104 H92 B4 F8 N8 O4
Calculated formula	C104 H92 B4 F8 N8 O4
SMILES	Cc1c(c(cc(C)c1)C)C1=c2[n]3[B](F)(n4c(c5cc(C)cc(c6n7[B](F)(F)[n]8c(c9c(OC)c(c%10n%11[B](F)(F)[n]%12c(c%13c(OC)c(c%14n%15[B](F)(F)[n]%16c(c%17c(OC)c(c3cc2)cc(c%17)C)ccc%16=C(c2c(cc(C)cc2C)C)c%15cc%14)cc(c%13)C)ccc%12=C(c2c(cc(C)cc2C)C)c%11cc%10)cc(c9)C)ccc8=C(c2c(cc(C)cc2C)C)c7cc6)c5OC)ccc14)F
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	22.2417 ± 0.0015 Å
b	22.2417 ± 0.0015 Å
c	12.1892 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	6029.9 ± 0.8 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	82
Hermann-Mauguin space group symbol	I -4
Hall space group symbol	I -4
Residual factor for all reflections	0.0496
Residual factor for significantly intense reflections	0.0472
Weighted residual factors for significantly intense reflections	0.1012
Weighted residual factors for all reflections included in the refinement	0.1024
Goodness-of-fit parameter for all reflections included in the refinement	1.108
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
239190 (current)	2019-11-24	cif/ Adding structures of 1555865 via cif-deposit CGI script.	1555865.cif