Crystallography Open Database

Information card for entry 4032876

Preview

Coordinates	4032876.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H29 Br N4 Ni
Calculated formula	C36 H29 Br N4 Ni
Title of publication	Acid-Mediated Migration of Bromide in an Antiaromatic Porphyrinoid: Preparation of Two Regioisomeric Ni(II) Bromonorcorroles.
Authors of publication	Kawashima, Hiroyuki; Hiroto, Satoru; Shinokubo, Hiroshi
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	19
Pages of publication	10425 - 10432
a	12.6966 ± 0.0003 Å
b	27.8406 ± 0.0007 Å
c	8.1912 ± 0.0002 Å
α	90°
β	98.977 ± 0.002°
γ	90°
Cell volume	2859.97 ± 0.12 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0491
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.1288
Weighted residual factors for all reflections included in the refinement	0.1403
Goodness-of-fit parameter for all reflections included in the refinement	1.272
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
202706 (current)	2017-11-07	cif/ Updating files of 4032875, 4032876, 4032877 Original log message: Adding full bibliography for 4032875--4032877.cif.	4032876.cif
201131	2017-09-22	cif/ Adding structures of 4032875, 4032876, 4032877 via cif-deposit CGI script.	4032876.cif