Crystallography Open Database

Information card for entry 4003302

Preview

Coordinates	4003302.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H25.5 Br In3 N3 O21.25
Calculated formula	C24 H10.5 Br0.99 In3 N3 O21.27
Title of publication	Gaining Insights on the H2‒Sorbent Interactions: Robust soc-MOF Platform as a Case Study
Authors of publication	Cairns, Amy J.; Eckert, Juergen; Wojtas, Lukasz; Thommes, Matthias; Wallacher, Dirk; Georgiev, Peter A.; Forster, Paul M.; Belmabkhout, Youssef; Ollivier, Jacques; Eddaoudi, Mohamed
Journal of publication	Chemistry of Materials
Year of publication	2016
Journal volume	28
Journal issue	20
Pages of publication	7353
a	22.453 ± 0.0004 Å
b	22.453 ± 0.0004 Å
c	22.453 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	11319.4 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	218
Hermann-Mauguin space group symbol	P -4 3 n
Hall space group symbol	P -4n 2 3
Residual factor for all reflections	0.0426
Residual factor for significantly intense reflections	0.0391
Weighted residual factors for significantly intense reflections	0.1121
Weighted residual factors for all reflections included in the refinement	0.1145
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
231506 (current)	2019-11-22	cif/ Adding structures of 4003302 via cif-deposit CGI script.	4003302.cif