Crystallography Open Database

Information card for entry 7706487

Preview

Coordinates	7706487.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H24 Br Cl2 F5 Fe N4
Calculated formula	C30 H24 Br Cl2 F5 Fe N4
SMILES	Br[Fe]123n4c5C=[N]3C(c3cc(C([N]2=Cc2[n]1c(=C(c4cc5)c1c(F)c(F)c(F)c(F)c1F)cc2)(C)C)ccc3)(C)C.ClCCl
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	9.6171 ± 0.0006 Å
b	12.2102 ± 0.0009 Å
c	13.8745 ± 0.001 Å
α	108.864 ± 0.006°
β	98.831 ± 0.006°
γ	90.523 ± 0.005°
Cell volume	1520.44 ± 0.19 Å³
Cell temperature	170 K
Ambient diffraction temperature	170 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1248
Residual factor for significantly intense reflections	0.0897
Weighted residual factors for significantly intense reflections	0.1593
Weighted residual factors for all reflections included in the refinement	0.1718
Goodness-of-fit parameter for all reflections included in the refinement	1.184
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.	7706487.cif
261179	2021-01-24	cif/ Adding structures of 7706485, 7706486, 7706487, 7706488, 7706489 via cif-deposit CGI script.	7706487.cif