Crystallography Open Database

Information card for entry 2108258

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Structure parameters

Formula	C48 H40 Fe4 N4 O24
Calculated formula	C48 H40 Fe4 N4 O24
SMILES	c1c2C3=[O][Fe]456([n]7c(C(=O)O4)cccc7C(=[O][Fe]478([n]9c(C(=O)O4)cccc9C(=[O][Fe]49%10([n]%11c(C(=O)O4)cccc%11C(=[O][Fe]4%11(O3)([O]=C(C)C=C(O4)C)[n]2c(C(=O)O%11)cc1)O9)[O]=C(C)C=C(O%10)C)O7)[O]=C(C)C=C(O8)C)O5)[O]=C(C)C=C(O6)C
Title of publication	Control of crystal structure using temperature and time
Authors of publication	Zacharias, Savannah C.; Ramon, Gaëlle; Bourne, Susan A.
Journal of publication	Acta Crystallographica Section B
Year of publication	2018
Journal volume	74
Journal issue	4
a	13.2415 ± 0.0013 Å
b	13.2415 ± 0.0013 Å
c	14.9977 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	2629.7 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	114
Hermann-Mauguin space group symbol	P -4 21 c
Hall space group symbol	P -4 2n
Residual factor for all reflections	0.0369
Residual factor for significantly intense reflections	0.0294
Weighted residual factors for significantly intense reflections	0.0637
Weighted residual factors for all reflections included in the refinement	0.067
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Method of determination	powder diffraction
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
288502 (current)	2023-12-22	Changed data name '_geom_hbond_angle_dha=' to '_geom_hbond_angle_DHA' in entry 2108258.	2108258.cif 2108258.hkl
219800	2019-10-28	cif/2 Fixing Z values and formulae	2108258.cif 2108258.hkl
208648	2018-06-26	cif/ hkl/ Adding structures of 2108257, 2108258, 2108259 via cif-deposit CGI script.	2108258.cif 2108258.hkl