Crystallography Open Database

Information card for entry 1572675

Preview

Coordinates	1572675.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C94 H105 Fe2 N15 O14
Calculated formula	C94 H105 Fe2 N15 O14
Title of publication	Probing substrate binding inside a paramagnetic cavity: a NMR spectroscopy toolbox for combined experimental and theoretical investigation.
Authors of publication	Sarkar, Sabyasachi; Wu, Chang-Quan; Manna, Santanu; Samanta, Deepannita; Chen, Peter P.-Y.; Rath, Sankar Prasad
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	42
Pages of publication	17407 - 17417
a	12.778 ± 0.005 Å
b	16.435 ± 0.005 Å
c	21.845 ± 0.005 Å
α	82.66 ± 0.005°
β	82.881 ± 0.005°
γ	80.64 ± 0.005°
Cell volume	4464 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1281
Residual factor for significantly intense reflections	0.0699
Weighted residual factors for significantly intense reflections	0.1499
Weighted residual factors for all reflections included in the refinement	0.1769
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
296388 (current)	2024-12-06	cif/ Updating files of 1572675, 1572676, 1572677 Original log message: Adding full bibliography for 1572675--1572677.cif.	1572675.cif
294868	2024-09-25	cif/ Adding structures of 1572675, 1572676, 1572677 via cif-deposit CGI script.	1572675.cif