Crystallography Open Database

Information card for entry 1572676

Preview

Coordinates	1572676.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C110 H143 Fe2 N9 O2
Calculated formula	C110 H143 Fe2 N9 O2
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 Ping-Yu; Rath, Sankar Prasad
Journal of publication	Chemical Science
Year of publication	2024
a	24.4285 ± 0.0014 Å
b	17.2727 ± 0.0014 Å
c	23.7474 ± 0.0015 Å
α	90°
β	98.248 ± 0.003°
γ	90°
Cell volume	9916.5 ± 1.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0442
Residual factor for significantly intense reflections	0.0352
Weighted residual factors for significantly intense reflections	0.0842
Weighted residual factors for all reflections included in the refinement	0.0902
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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