Crystallography Open Database

Information card for entry 3000562

Preview

Coordinates	3000562.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H44 N11 O20
Calculated formula	C43 H44 N11 O20
Title of publication	Tuning of a Hydrogen-Bonded Organic Framework by Liquid-Assisted Mechanosynthesis between Trans-Aconitic Acid and Isonicotinamide
Authors of publication	Gogoi, Diptajyoti; Sasaki, Toshiyuki; Kalita, Nabadeep; Sethi, Tapaswini; Ichiyanagi, Kouhei; Nakane, Takanori; Kawamoto, Akihiro; Das, Dinabandhu; Kurisu, Genji; Thakuria, Ranjit
Journal of publication	Chemistry A European Journal
Year of publication	2025
Journal volume	31
Pages of publication	e202403427(1) - e202403427(10)
a	7.507 ± 0.019 Å
b	11.44 ± 0.03 Å
c	15.4 ± 0.04 Å
α	102.48 ± 0.03°
β	101.82 ± 0.03°
γ	98.28 ± 0.05°
Cell volume	1239 ± 6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0926
Residual factor for significantly intense reflections	0.0801
Weighted residual factors for significantly intense reflections	0.248
Weighted residual factors for all reflections included in the refinement	0.2709
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
297458 (current)	2025-01-24	cif/ Updating files of 3000562 Original log message: Releasing structure 3000562 into public domain as published material.	3000562.cif
294122	2024-08-15	cif/ Adding structures of 3000562 via cif-deposit CGI script.	3000562.cif