Crystallography Open Database

Information card for entry 7706488

Preview

Coordinates	7706488.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H22 Br F5 N4 Zn
Calculated formula	C29 H22 Br F5 N4 Zn
SMILES	Br[Zn]123[n]4c5=C(c6c(F)c(F)c(F)c(F)c6F)c6n1c(C=[N]3C(c1cc(C([N]2=Cc4cc5)(C)C)ccc1)(C)C)cc6
Title of publication	Synthesis and complexes of a constrained-cavity Schiff-base dipyrrin macrocycle.
Authors of publication	van Rees, Karlotta; Love, Jason B.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2021
Journal volume	50
Journal issue	5
Pages of publication	1610 - 1613
a	9.8072 ± 0.0002 Å
b	11.5434 ± 0.0003 Å
c	12.0315 ± 0.0002 Å
α	86.721 ± 0.002°
β	86.179 ± 0.002°
γ	84.625 ± 0.002°
Cell volume	1351.28 ± 0.05 Å³
Cell temperature	170 K
Ambient diffraction temperature	170 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0421
Residual factor for significantly intense reflections	0.0344
Weighted residual factors for significantly intense reflections	0.0751
Weighted residual factors for all reflections included in the refinement	0.0783
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation probe	x-ray
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
262618 (current)	2021-03-05	cif/ Updating files of 7706485, 7706486, 7706487, 7706488, 7706489 Original log message: Adding full bibliography for 7706485--7706489.cif.	7706488.cif
261179	2021-01-24	cif/ Adding structures of 7706485, 7706486, 7706487, 7706488, 7706489 via cif-deposit CGI script.	7706488.cif