Crystallography Open Database

Information card for entry 1557634

Preview

Coordinates	1557634.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	BIP_CH2NEt2
Chemical name	2-(3?,5?-Di-tert-butyl-2?-hydroxyphenyl)-4-diethylmethyleneaminebenzimidazole
Formula	C26 H37 N3 O
Calculated formula	C26 H37 N3 O
Title of publication	Proton-coupled electron transfer across benzimidazole bridges in bioinspired proton wires
Authors of publication	Odella, Emmanuel; Mora, S. Jimena; Wadsworth, Brian L.; Goings, Joshua J.; Gervaldo, Miguel A.; Sereno, Leonides E.; Groy, Thomas L.; Gust, Devens; Moore, Thomas A.; Moore, Gary F.; Hammes-Schiffer, Sharon; Moore, Ana L.
Journal of publication	Chemical Science
Year of publication	2020
Journal volume	11
Journal issue	15
Pages of publication	3820 - 3828
a	9.6311 ± 0.0006 Å
b	19.6619 ± 0.0013 Å
c	13.541 ± 0.0009 Å
α	90°
β	106.977 ± 0.001°
γ	90°
Cell volume	2452.5 ± 0.3 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 0.2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0831
Residual factor for significantly intense reflections	0.0663
Weighted residual factors for significantly intense reflections	0.185
Weighted residual factors for all reflections included in the refinement	0.2005
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
257385 (current)	2020-10-06	cif/ Updating files of 1557634, 1557635 Original log message: Adding full bibliography for 1557634--1557635.cif.	1557634.cif
251610	2020-05-05	cif/ Updating files of 1557634, 1557635 Original log message: Adding full bibliography for 1557634--1557635.cif.	1557634.cif
249593	2020-03-21	cif/ Adding structures of 1557634, 1557635 via cif-deposit CGI script.	1557634.cif